2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid

C131H132N8O28 — CID 159473869

IUPAC2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(N)=O)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1OC.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC)c1.COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.N#Cc1cc(NC(=O)c2ccccc2C(=O)O)ccc1OCCN
InChIInChI=1S/C20H21NO4.C20H22O4.C20H22O3.C19H19NO5.C19H21NO4.C17H15N3O4.C16H12N2O4/c1-2-3-6-13-9-10-14(17(11-13)19(21)23)12-18(22)15-7-4-5-8-16(15)20(24)25;1-3-4-7-15-11-10-14(13-19(15)24-2)12-18(21)16-8-5-6-9-17(16)20(22)23;1-3-4-7-15-10-11-16(14(2)12-15)13-19(21)17-8-5-6-9-18(17)20(22)23;1-2-3-6-12-9-10-16(15(11-12)19(24)25)20-17(21)13-7-4-5-8-14(13)18(22)23;1-3-4-7-13-10-11-16(17(12-13)24-2)20-18(21)14-8-5-6-9-15(14)19(22)23;18-7-8-24-15-6-5-12(9-11(15)10-19)20-16(21)13-3-1-2-4-14(13)17(22)23;1-22-14-7-6-11(8-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h4-5,7-11H,2-3,6,12H2,1H3,(H2,21,23)(H,24,25);5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);4-5,7-11H,2-3,6H2,1H3,(H,20,21)(H,22,23)(H,24,25);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);1-6,9H,7-8,18H2,(H,20,21)(H,22,23);2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyLWDCWFSHBXGKIC-UHFFFAOYSA-N
MW2266.52 g/mol
LogP23.90
Rot. Bonds47

About 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid

2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid (PubChem CID 159473869) has the molecular formula C131H132N8O28 and a molecular weight of 2266.52 g/mol. Its IUPAC name is 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid
PubChem CID159473869
Molecular FormulaC131H132N8O28
Molecular Weight2266.52 g/mol
Exact Mass2264.92
IUPAC Name2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(N)=O)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1OC.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC)c1.COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.N#Cc1cc(NC(=O)c2ccccc2C(=O)O)ccc1OCCN
InChIInChI=1S/C20H21NO4.C20H22O4.C20H22O3.C19H19NO5.C19H21NO4.C17H15N3O4.C16H12N2O4/c1-2-3-6-13-9-10-14(17(11-13)19(21)23)12-18(22)15-7-4-5-8-16(15)20(24)25;1-3-4-7-15-11-10-14(13-19(15)24-2)12-18(21)16-8-5-6-9-17(16)20(22)23;1-3-4-7-15-10-11-16(14(2)12-15)13-19(21)17-8-5-6-9-18(17)20(22)23;1-2-3-6-12-9-10-16(15(11-12)19(24)25)20-17(21)13-7-4-5-8-14(13)18(22)23;1-3-4-7-13-10-11-16(17(12-13)24-2)20-18(21)14-8-5-6-9-15(14)19(22)23;18-7-8-24-15-6-5-12(9-11(15)10-19)20-16(21)13-3-1-2-4-14(13)17(22)23;1-22-14-7-6-11(8-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h4-5,7-11H,2-3,6,12H2,1H3,(H2,21,23)(H,24,25);5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);4-5,7-11H,2-3,6H2,1H3,(H,20,21)(H,22,23)(H,24,25);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);1-6,9H,7-8,18H2,(H,20,21)(H,22,23);2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyLWDCWFSHBXGKIC-UHFFFAOYSA-N
XLogP23.90
TPSA619.62 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds47
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.52
LogP ≤ 523.90
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid (CID 159473869) is 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid is CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C(N)=O)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)c(C)c1.CCCCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1OC.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(C(=O)O)c1.CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC)c1.COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.N#Cc1cc(NC(=O)c2ccccc2C(=O)O)ccc1OCCN.
What is the InChIKey of 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is LWDCWFSHBXGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C20H22O4.C20H22O3.C19H19NO5.C19H21NO4.C17H15N3O4.C16H12N2O4/c1-2-3-6-13-9-10-14(17(11-13)19(21)23)12-18(22)15-7-4-5-8-16(15)20(24)25;1-3-4-7-15-11-10-14(13-19(15)24-2)12-18(21)16-8-5-6-9-17(16)20(22)23;1-3-4-7-15-10-11-16(14(2)12-15)13-19(21)17-8-5-6-9-18(17)20(22)23;1-2-3-6-12-9-10-16(15(11-12)19(24)25)20-17(21)13-7-4-5-8-14(13)18(22)23;1-3-4-7-13-10-11-16(17(12-13)24-2)20-18(21)14-8-5-6-9-15(14)19(22)23;18-7-8-24-15-6-5-12(9-11(15)10-19)20-16(21)13-3-1-2-4-14(13)17(22)23;1-22-14-7-6-11(8-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h4-5,7-11H,2-3,6,12H2,1H3,(H2,21,23)(H,24,25);5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);4-5,7-11H,2-3,6H2,1H3,(H,20,21)(H,22,23)(H,24,25);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);1-6,9H,7-8,18H2,(H,20,21)(H,22,23);2-8H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid?
2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 2266.52 g/mol, XLogP of 23.90, 47 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethoxy)-3-cyanophenyl]carbamoyl]benzoic acid;2-[2-(4-butyl-2-carbamoylphenyl)acetyl]benzoic acid;5-butyl-2-[(2-carboxybenzoyl)amino]benzoic acid;2-[2-(4-butyl-3-methoxyphenyl)acetyl]benzoic acid;2-[(4-butyl-2-methoxyphenyl)carbamoyl]benzoic acid;2-[2-(4-butyl-2-methylphenyl)acetyl]benzoic acid;2-[(3-cyano-4-methoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 159473869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).