2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid

C16H13NO4 — CID 81301510

IUPAC2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
SMILESCOc1ccc(C#N)c(Oc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C16H13NO4/c1-10-3-6-13(16(18)19)15(7-10)21-14-8-12(20-2)5-4-11(14)9-17/h3-8H,1-2H3,(H,18,19)
InChIKeyRCBLVAKMMCYMOC-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid

2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid (PubChem CID 81301510) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
PubChem CID81301510
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
SMILESCOc1ccc(C#N)c(Oc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C16H13NO4/c1-10-3-6-13(16(18)19)15(7-10)21-14-8-12(20-2)5-4-11(14)9-17/h3-8H,1-2H3,(H,18,19)
InChIKeyRCBLVAKMMCYMOC-UHFFFAOYSA-N
XLogP3.37
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
2-cyano-5-methylbenzoic acid
CID 66570727

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid (CID 81301510) is 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid is COc1ccc(C#N)c(Oc2cc(C)ccc2C(=O)O)c1.
What is the InChIKey of 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid?
The InChIKey is RCBLVAKMMCYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-3-6-13(16(18)19)15(7-10)21-14-8-12(20-2)5-4-11(14)9-17/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid?
2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 81301510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).