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

C15H10ClNO3 — CID 62944909

IUPAC2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H10ClNO3/c1-9-2-5-12(15(18)19)14(6-9)20-11-4-3-10(8-17)13(16)7-11/h2-7H,1H3,(H,18,19)
InChIKeyDHVLIQHUNLOBEB-UHFFFAOYSA-N
MW287.70 g/mol
LogP4.01
Rot. Bonds3

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

2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid (PubChem CID 62944909) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
PubChem CID62944909
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H10ClNO3/c1-9-2-5-12(15(18)19)14(6-9)20-11-4-3-10(8-17)13(16)7-11/h2-7H,1H3,(H,18,19)
InChIKeyDHVLIQHUNLOBEB-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-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
CID 81301510
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzoic acid
CID 63515238
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-cyano-5-methylbenzoic acid
CID 66570727

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid (CID 62944909) is 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid?
The InChIKey is DHVLIQHUNLOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-9-2-5-12(15(18)19)14(6-9)20-11-4-3-10(8-17)13(16)7-11/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid?
2-(3-chloro-4-cyanophenoxy)-4-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 2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 62944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).