(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate

C16H13NO4 — CID 58282505

IUPAC(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
SMILESCOc1cc(CO)ccc1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H13NO4/c1-20-15-8-12(10-18)4-7-14(15)16(19)21-13-5-2-11(9-17)3-6-13/h2-8,18H,10H2,1H3
InChIKeyOAKXANNQYOBCHJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.28
Rot. Bonds4

About (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate

(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate (PubChem CID 58282505) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
PubChem CID58282505
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
SMILESCOc1cc(CO)ccc1C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H13NO4/c1-20-15-8-12(10-18)4-7-14(15)16(19)21-13-5-2-11(9-17)3-6-13/h2-8,18H,10H2,1H3
InChIKeyOAKXANNQYOBCHJ-UHFFFAOYSA-N
XLogP2.28
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
4-acetyl-3-methoxybenzonitrile
CID 70047109
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
CID 58282512
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate?
The IUPAC name of (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate (CID 58282505) is (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate?
The canonical SMILES for (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate is COc1cc(CO)ccc1C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate?
The InChIKey is OAKXANNQYOBCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-15-8-12(10-18)4-7-14(15)16(19)21-13-5-2-11(9-17)3-6-13/h2-8,18H,10H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate?
(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate has a molecular weight of 283.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate is sourced from PubChem (CID 58282505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).