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

C15H11NO3 — CID 55040112

IUPAC4-(4-cyanophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H11NO3/c1-10-8-12(15(17)18)4-7-14(10)19-13-5-2-11(9-16)3-6-13/h2-8H,1H3,(H,17,18)
InChIKeyGZJAHXXHAYSMMY-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.36
Rot. Bonds3

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

4-(4-cyanophenoxy)-3-methylbenzoic acid (PubChem CID 55040112) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(4-cyanophenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyanophenoxy)-3-methylbenzoic acid
PubChem CID55040112
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name4-(4-cyanophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H11NO3/c1-10-8-12(15(17)18)4-7-14(10)19-13-5-2-11(9-16)3-6-13/h2-8H,1H3,(H,17,18)
InChIKeyGZJAHXXHAYSMMY-UHFFFAOYSA-N
XLogP3.36
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-(4-iodo-2-methylphenoxy)benzoic acid
CID 165024392
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 51135610
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(4-cyanophenoxy)-3-methylbenzoic acid (CID 55040112) is 4-(4-cyanophenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-cyanophenoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-cyanophenoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenoxy)-3-methylbenzoic acid?
The InChIKey is GZJAHXXHAYSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-10-8-12(15(17)18)4-7-14(10)19-13-5-2-11(9-16)3-6-13/h2-8H,1H3,(H,17,18).
What are the key properties of 4-(4-cyanophenoxy)-3-methylbenzoic acid?
4-(4-cyanophenoxy)-3-methylbenzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 55040112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).