(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate

C16H13NO4 — CID 58282512

IUPAC(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(CO)c(CO)c2)cc1
InChIInChI=1S/C16H13NO4/c17-8-11-1-5-15(6-2-11)21-16(20)12-3-4-13(9-18)14(7-12)10-19/h1-7,18-19H,9-10H2
InChIKeyXJHBWQWCRKOQHH-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.76
Rot. Bonds4

About (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate

(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate (PubChem CID 58282512) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
PubChem CID58282512
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(CO)c(CO)c2)cc1
InChIInChI=1S/C16H13NO4/c17-8-11-1-5-15(6-2-11)21-16(20)12-3-4-13(9-18)14(7-12)10-19/h1-7,18-19H,9-10H2
InChIKeyXJHBWQWCRKOQHH-UHFFFAOYSA-N
XLogP1.76
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
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-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate?
The IUPAC name of (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate (CID 58282512) is (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(CO)c(CO)c2)cc1.
What is the InChIKey of (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate?
The InChIKey is XJHBWQWCRKOQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c17-8-11-1-5-15(6-2-11)21-16(20)12-3-4-13(9-18)14(7-12)10-19/h1-7,18-19H,9-10H2.
What are the key properties of (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate?
(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate has a molecular weight of 283.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate is sourced from PubChem (CID 58282512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).