(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate

C16H12ClNO4 — CID 8802223

IUPAC(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1
InChIInChI=1S/C16H12ClNO4/c1-20-12-5-3-4-11(8-12)16(19)22-15-13(17)6-10(9-18)7-14(15)21-2/h3-8H,1-2H3
InChIKeyBNPLPWRFPWZTFW-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.45
Rot. Bonds4

About (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate

(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate (PubChem CID 8802223) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
PubChem CID8802223
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1
InChIInChI=1S/C16H12ClNO4/c1-20-12-5-3-4-11(8-12)16(19)22-15-13(17)6-10(9-18)7-14(15)21-2/h3-8H,1-2H3
InChIKeyBNPLPWRFPWZTFW-UHFFFAOYSA-N
XLogP3.45
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303
(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
CID 8802232
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295877
3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
CID 20994282
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate?
The IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate (CID 8802223) is (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1.
What is the InChIKey of (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate?
The InChIKey is BNPLPWRFPWZTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-20-12-5-3-4-11(8-12)16(19)22-15-13(17)6-10(9-18)7-14(15)21-2/h3-8H,1-2H3.
What are the key properties of (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate?
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate has a molecular weight of 317.73 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate is sourced from PubChem (CID 8802223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).