4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid

C16H13NO3 — CID 107656653

IUPAC4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc(C#N)ccc1C
InChIInChI=1S/C16H13NO3/c1-10-3-4-12(9-17)8-15(10)20-14-6-5-13(16(18)19)7-11(14)2/h3-8H,1-2H3,(H,18,19)
InChIKeyISGWNMDHRWTGKU-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.67
Rot. Bonds3

About 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid

4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid (PubChem CID 107656653) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
PubChem CID107656653
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc(C#N)ccc1C
InChIInChI=1S/C16H13NO3/c1-10-3-4-12(9-17)8-15(10)20-14-6-5-13(16(18)19)7-11(14)2/h3-8H,1-2H3,(H,18,19)
InChIKeyISGWNMDHRWTGKU-UHFFFAOYSA-N
XLogP3.67
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
CID 171071809
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
3-cyano-4-methylbenzoic acid
CID 10012188

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid (CID 107656653) is 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cc(C#N)ccc1C.
What is the InChIKey of 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid?
The InChIKey is ISGWNMDHRWTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-3-4-12(9-17)8-15(10)20-14-6-5-13(16(18)19)7-11(14)2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid?
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).