3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate

C75H66N6O12 — CID 158148427

IUPAC3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C24H23N3O2.C18H15NO4.C17H15NO3.C16H13NO3/c1-15-4-7-23(22(8-15)12-25)20-9-18(14-28)10-21(11-20)24(29)27-17(3)19-6-5-16(2)26-13-19;1-11-4-5-16(15(6-11)10-19)12-7-13(17(20)22-2)9-14(8-12)18(21)23-3;1-11-3-4-16(15(5-11)9-18)13-6-12(10-19)7-14(8-13)17(20)21-2;1-10-2-3-15(14(4-10)8-17)12-5-11(9-18)6-13(7-12)16(19)20/h4-11,13,17,28H,14H2,1-3H3,(H,27,29);4-9H,1-3H3;3-8,19H,10H2,1-2H3;2-7,18H,9H2,1H3,(H,19,20)/t17-;;;/m1.../s1
InChIKeyFUULDCUWQCKBFC-NMRXSTGRSA-N
MW1243.38 g/mol
LogP12.86
Rot. Bonds14

About 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate

3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate (PubChem CID 158148427) has the molecular formula C75H66N6O12 and a molecular weight of 1243.38 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
PubChem CID158148427
Molecular FormulaC75H66N6O12
Molecular Weight1243.38 g/mol
Exact Mass1242.47
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C24H23N3O2.C18H15NO4.C17H15NO3.C16H13NO3/c1-15-4-7-23(22(8-15)12-25)20-9-18(14-28)10-21(11-20)24(29)27-17(3)19-6-5-16(2)26-13-19;1-11-4-5-16(15(6-11)10-19)12-7-13(17(20)22-2)9-14(8-12)18(21)23-3;1-11-3-4-16(15(5-11)9-18)13-6-12(10-19)7-14(8-13)17(20)21-2;1-10-2-3-15(14(4-10)8-17)12-5-11(9-18)6-13(7-12)16(19)20/h4-11,13,17,28H,14H2,1-3H3,(H,27,29);4-9H,1-3H3;3-8,19H,10H2,1-2H3;2-7,18H,9H2,1H3,(H,19,20)/t17-;;;/m1.../s1
InChIKeyFUULDCUWQCKBFC-NMRXSTGRSA-N
XLogP12.86
TPSA314.04 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.38
LogP ≤ 512.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate with MolForge

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Related Compounds

3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 58188370
methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59297720
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
CID 161236097
3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188268
3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67523195
2-methoxy-5-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 91790353
3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(oxolan-2-ylmethoxy)benzamide
CID 58188284
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;2-[5-(1,2-dihydroxyethyl)-2-methylphenyl]-5-methylbenzonitrile
CID 158744875
methyl 3-(6-fluoro-4-methyl-3-pyridinyl)-5-(hydroxymethyl)benzoate
CID 146456405
3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188215
3-(5-methyl-2-pyridinyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]-5-(oxolan-2-ylmethoxy)benzamide
CID 76719433
2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile
CID 143859834

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate (CID 158148427) is 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cc2C#N)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)c(C#N)c1.Cc1ccc(-c2cc(CO)cc(C(=O)O)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate?
The InChIKey is FUULDCUWQCKBFC-NMRXSTGRSA-N. The full InChI is InChI=1S/C24H23N3O2.C18H15NO4.C17H15NO3.C16H13NO3/c1-15-4-7-23(22(8-15)12-25)20-9-18(14-28)10-21(11-20)24(29)27-17(3)19-6-5-16(2)26-13-19;1-11-4-5-16(15(6-11)10-19)12-7-13(17(20)22-2)9-14(8-12)18(21)23-3;1-11-3-4-16(15(5-11)9-18)13-6-12(10-19)7-14(8-13)17(20)21-2;1-10-2-3-15(14(4-10)8-17)12-5-11(9-18)6-13(7-12)16(19)20/h4-11,13,17,28H,14H2,1-3H3,(H,27,29);4-9H,1-3H3;3-8,19H,10H2,1-2H3;2-7,18H,9H2,1H3,(H,19,20)/t17-;;;/m1.../s1.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate?
3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate has a molecular weight of 1243.38 g/mol, XLogP of 12.86, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 158148427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).