3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid

C15H10ClNO3 — CID 45286796

IUPAC3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1ccccc1COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H10ClNO3/c16-13-7-10(15(18)19)5-6-14(13)20-9-12-4-2-1-3-11(12)8-17/h1-7H,9H2,(H,18,19)
InChIKeyGBXAMWWUZQZUSX-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid

3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid (PubChem CID 45286796) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
PubChem CID45286796
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1ccccc1COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H10ClNO3/c16-13-7-10(15(18)19)5-6-14(13)20-9-12-4-2-1-3-11(12)8-17/h1-7H,9H2,(H,18,19)
InChIKeyGBXAMWWUZQZUSX-UHFFFAOYSA-N
XLogP3.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7571487
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]benzonitrile
CID 60880021

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid (CID 45286796) is 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid is N#Cc1ccccc1COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid?
The InChIKey is GBXAMWWUZQZUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-13-7-10(15(18)19)5-6-14(13)20-9-12-4-2-1-3-11(12)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid?
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid has a molecular weight of 287.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid is sourced from PubChem (CID 45286796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).