(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate

C17H14ClNO4 — CID 7571487

IUPAC(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccccc2C#N)cc(Cl)c1O
InChIInChI=1S/C17H14ClNO4/c1-2-22-15-8-13(7-14(18)16(15)20)17(21)23-10-12-6-4-3-5-11(12)9-19/h3-8,20H,2,10H2,1H3
InChIKeyQSJWDVNSMAMHLN-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.67
Rot. Bonds5

About (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate

(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate (PubChem CID 7571487) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
PubChem CID7571487
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccccc2C#N)cc(Cl)c1O
InChIInChI=1S/C17H14ClNO4/c1-2-22-15-8-13(7-14(18)16(15)20)17(21)23-10-12-6-4-3-5-11(12)9-19/h3-8,20H,2,10H2,1H3
InChIKeyQSJWDVNSMAMHLN-UHFFFAOYSA-N
XLogP3.67
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359099
2-(4-chlorophenoxy)ethyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7358999
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7531551
(2-cyanophenyl)methyl carbamate
CID 66644204
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359007
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate?
The IUPAC name of (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate (CID 7571487) is (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate is CCOc1cc(C(=O)OCc2ccccc2C#N)cc(Cl)c1O.
What is the InChIKey of (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate?
The InChIKey is QSJWDVNSMAMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-2-22-15-8-13(7-14(18)16(15)20)17(21)23-10-12-6-4-3-5-11(12)9-19/h3-8,20H,2,10H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate?
(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate has a molecular weight of 331.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate is sourced from PubChem (CID 7571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).