3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

C161H157N7O22 — CID 160859210

IUPAC3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
SMILESCc1cc2c(cc1C)C(CCc1cnccc1C(=O)O)CCO2.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1cccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)c1.Cc1cccc(Oc2ccc3c(c2)CCCC3CCc2ccccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(C3=CCC=C3)ccc21.O=C(O)c1ccncc1CCC1CCOc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C25H25NO3.3C24H23NO3.C23H21NO4.C22H21NO3.C19H21NO3/c1-17-6-4-11-24(26-17)29-21-14-15-22-18(8-5-9-20(22)16-21)12-13-19-7-2-3-10-23(19)25(27)28;2*1-16-2-4-17(5-3-16)19-8-9-21-18(11-13-28-23(21)14-19)6-7-20-15-25-12-10-22(20)24(26)27;1-16-3-2-4-18(13-16)19-7-8-21-17(10-12-28-23(21)14-19)5-6-20-15-25-11-9-22(20)24(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;24-22(25)20-9-11-23-14-18(20)6-5-16-10-12-26-21-13-17(7-8-19(16)21)15-3-1-2-4-15;1-12-9-17-14(6-8-23-18(17)10-13(12)2)3-4-15-11-20-7-5-16(15)19(21)22/h2-4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1H3,(H,27,28);2*2-5,8-10,12,14-15,18H,6-7,11,13H2,1H3,(H,26,27);2-4,7-9,11,13-15,17H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);1,3-4,7-9,11,13-14,16H,2,5-6,10,12H2,(H,24,25);5,7,9-11,14H,3-4,6,8H2,1-2H3,(H,21,22)
InChIKeySKGLMVWGIVGESI-UHFFFAOYSA-N
MW2542.05 g/mol
LogP35.28
Rot. Bonds36

About 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid

3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 160859210) has the molecular formula C161H157N7O22 and a molecular weight of 2542.05 g/mol. Its IUPAC name is 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
PubChem CID160859210
Molecular FormulaC161H157N7O22
Molecular Weight2542.05 g/mol
Exact Mass2540.14
IUPAC Name3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid
SMILESCc1cc2c(cc1C)C(CCc1cnccc1C(=O)O)CCO2.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1cccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)c1.Cc1cccc(Oc2ccc3c(c2)CCCC3CCc2ccccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(C3=CCC=C3)ccc21.O=C(O)c1ccncc1CCC1CCOc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C25H25NO3.3C24H23NO3.C23H21NO4.C22H21NO3.C19H21NO3/c1-17-6-4-11-24(26-17)29-21-14-15-22-18(8-5-9-20(22)16-21)12-13-19-7-2-3-10-23(19)25(27)28;2*1-16-2-4-17(5-3-16)19-8-9-21-18(11-13-28-23(21)14-19)6-7-20-15-25-12-10-22(20)24(26)27;1-16-3-2-4-18(13-16)19-7-8-21-17(10-12-28-23(21)14-19)5-6-20-15-25-11-9-22(20)24(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;24-22(25)20-9-11-23-14-18(20)6-5-16-10-12-26-21-13-17(7-8-19(16)21)15-3-1-2-4-15;1-12-9-17-14(6-8-23-18(17)10-13(12)2)3-4-15-11-20-7-5-16(15)19(21)22/h2-4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1H3,(H,27,28);2*2-5,8-10,12,14-15,18H,6-7,11,13H2,1H3,(H,26,27);2-4,7-9,11,13-15,17H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);1,3-4,7-9,11,13-14,16H,2,5-6,10,12H2,(H,24,25);5,7,9-11,14H,3-4,6,8H2,1-2H3,(H,21,22)
InChIKeySKGLMVWGIVGESI-UHFFFAOYSA-N
XLogP35.28
TPSA425.17 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002542.05
LogP ≤ 535.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid (CID 160859210) is 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is Cc1cc2c(cc1C)C(CCc1cnccc1C(=O)O)CCO2.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1ccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.Cc1cccc(-c2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)c1.Cc1cccc(Oc2ccc3c(c2)CCCC3CCc2ccccc2C(=O)O)n1.O=C(O)c1ccncc1CCC1CCOc2cc(C3=CCC=C3)ccc21.O=C(O)c1ccncc1CCC1CCOc2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?
The InChIKey is SKGLMVWGIVGESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3.3C24H23NO3.C23H21NO4.C22H21NO3.C19H21NO3/c1-17-6-4-11-24(26-17)29-21-14-15-22-18(8-5-9-20(22)16-21)12-13-19-7-2-3-10-23(19)25(27)28;2*1-16-2-4-17(5-3-16)19-8-9-21-18(11-13-28-23(21)14-19)6-7-20-15-25-12-10-22(20)24(26)27;1-16-3-2-4-18(13-16)19-7-8-21-17(10-12-28-23(21)14-19)5-6-20-15-25-11-9-22(20)24(26)27;25-23(26)21-10-12-24-15-17(21)7-6-16-11-13-27-22-14-19(8-9-20(16)22)28-18-4-2-1-3-5-18;24-22(25)20-9-11-23-14-18(20)6-5-16-10-12-26-21-13-17(7-8-19(16)21)15-3-1-2-4-15;1-12-9-17-14(6-8-23-18(17)10-13(12)2)3-4-15-11-20-7-5-16(15)19(21)22/h2-4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1H3,(H,27,28);2*2-5,8-10,12,14-15,18H,6-7,11,13H2,1H3,(H,26,27);2-4,7-9,11,13-15,17H,5-6,10,12H2,1H3,(H,26,27);1-5,8-10,12,14-16H,6-7,11,13H2,(H,25,26);1,3-4,7-9,11,13-14,16H,2,5-6,10,12H2,(H,24,25);5,7,9-11,14H,3-4,6,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid?
3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 2542.05 g/mol, XLogP of 35.28, 36 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-cyclopenta-1,4-dien-1-yl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6,7-dimethyl-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;bis(3-[2-[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid);2-[2-[6-[(6-methyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]benzoic acid;3-[2-(7-phenoxy-3,4-dihydro-2H-chromen-4-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 160859210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).