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

C15H10ClNO3 — CID 60711872

IUPAC3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1cccc(COc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C15H10ClNO3/c16-13-7-12(15(18)19)4-5-14(13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyDARKPPBFMJWMBS-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.49
Rot. Bonds4

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

3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid (PubChem CID 60711872) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
PubChem CID60711872
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1cccc(COc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C15H10ClNO3/c16-13-7-12(15(18)19)4-5-14(13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
InChIKeyDARKPPBFMJWMBS-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-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
4-[[2-[3-chloro-4-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]amino]benzamide
CID 154832712
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid (CID 60711872) is 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid is N#Cc1cccc(COc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid?
The InChIKey is DARKPPBFMJWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-13-7-12(15(18)19)4-5-14(13)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid?
3-chloro-4-[(3-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-[(3-cyanophenyl)methoxy]benzoic acid is sourced from PubChem (CID 60711872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).