4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid

C15H10ClNO3 — CID 107672821

IUPAC4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C15H10ClNO3/c1-9-7-10(15(18)19)5-6-13(9)20-14-4-2-3-12(16)11(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyOWFLFIODCQPUEL-UHFFFAOYSA-N
MW287.70 g/mol
LogP4.01
Rot. Bonds3

About 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid

4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid (PubChem CID 107672821) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
PubChem CID107672821
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C15H10ClNO3/c1-9-7-10(15(18)19)5-6-13(9)20-14-4-2-3-12(16)11(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyOWFLFIODCQPUEL-UHFFFAOYSA-N
XLogP4.01
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708
3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
CID 79522906
2-(3-chloro-2-cyanophenoxy)-5-fluorobenzoic acid
CID 115298124
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 114323709
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile
CID 116541422

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid (CID 107672821) is 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cccc(Cl)c1C#N.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid?
The InChIKey is OWFLFIODCQPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-9-7-10(15(18)19)5-6-13(9)20-14-4-2-3-12(16)11(14)8-17/h2-7H,1H3,(H,18,19).
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid?
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid has a molecular weight of 287.70 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107672821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).