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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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).