4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid

C17H12N2O4 — CID 118275178

IUPAC4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1cc(C#N)c(Cc2ccc(C(=O)O)cc2)c(C#N)c1O
InChIInChI=1S/C17H12N2O4/c1-23-15-7-12(8-18)13(14(9-19)16(15)20)6-10-2-4-11(5-3-10)17(21)22/h2-5,7,20H,6H2,1H3,(H,21,22)
InChIKeyRQEOHWGXQGXBSG-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.43
Rot. Bonds4

About 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid

4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid (PubChem CID 118275178) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
PubChem CID118275178
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1cc(C#N)c(Cc2ccc(C(=O)O)cc2)c(C#N)c1O
InChIInChI=1S/C17H12N2O4/c1-23-15-7-12(8-18)13(14(9-19)16(15)20)6-10-2-4-11(5-3-10)17(21)22/h2-5,7,20H,6H2,1H3,(H,21,22)
InChIKeyRQEOHWGXQGXBSG-UHFFFAOYSA-N
XLogP2.43
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Vitexdoin B
CID 44478948
(2E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile
CID 5353685
2-Methyl-4-[4-methoxy-3-(5-phenylpentyloxy)phenyl]benzoic acid
CID 9822515
(2Z)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid
CID 10380918
(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid
CID 10425787
4'-(2-Butoxyethoxy)-2',5'-dimethyl[1,1'-biphenyl]-4-carboxylic acid
CID 15952020
(E)-1-(2-hydroxy-4,5-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 56946718
6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acid
CID 16487
6,7-Dimethoxy-2-naphthoic acid
CID 283028
3-Cyano-5-hydroxy-4-methoxybenzoic acid
CID 12928017
(2-Cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 2096243
2-(1-(3,4-Dimethoxyphenyl)-3-oxo-3-(p-tolyl)propyl)malononitrile
CID 3125929

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid (CID 118275178) is 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid is COc1cc(C#N)c(Cc2ccc(C(=O)O)cc2)c(C#N)c1O.
What is the InChIKey of 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid?
The InChIKey is RQEOHWGXQGXBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-23-15-7-12(8-18)13(14(9-19)16(15)20)6-10-2-4-11(5-3-10)17(21)22/h2-5,7,20H,6H2,1H3,(H,21,22).
What are the key properties of 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid?
4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 118275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).