(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate

C16H13NO3 — CID 2637507

IUPAC(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C16H13NO3/c17-9-12-1-3-14(4-2-12)11-20-16(19)15-7-5-13(10-18)6-8-15/h1-8,18H,10-11H2
InChIKeyPQEWAMZKTWVYCK-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.41
Rot. Bonds4

About (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate

(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate (PubChem CID 2637507) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
PubChem CID2637507
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C16H13NO3/c17-9-12-1-3-14(4-2-12)11-20-16(19)15-7-5-13(10-18)6-8-15/h1-8,18H,10-11H2
InChIKeyPQEWAMZKTWVYCK-UHFFFAOYSA-N
XLogP2.41
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7834028
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
cyanomethyl 4-cyanobenzoate
CID 147259846
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(4-cyanophenyl)methyl 4-(benzimidazol-1-yl)benzoate
CID 4792894

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate (CID 2637507) is (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate is N#Cc1ccc(COC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate?
The InChIKey is PQEWAMZKTWVYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c17-9-12-1-3-14(4-2-12)11-20-16(19)15-7-5-13(10-18)6-8-15/h1-8,18H,10-11H2.
What are the key properties of (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate?
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate has a molecular weight of 267.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2637507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).