2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid

C16H13NO3 — CID 81276255

IUPAC2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
SMILESCc1cc(Oc2ccc(CC(=O)O)cc2)ccc1C#N
InChIInChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVDBBDYPELPDNGF-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid

2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid (PubChem CID 81276255) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
PubChem CID81276255
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
SMILESCc1cc(Oc2ccc(CC(=O)O)cc2)ccc1C#N
InChIInChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVDBBDYPELPDNGF-UHFFFAOYSA-N
XLogP3.29
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
(4-cyano-3-methylphenyl) 4-methylbenzoate
CID 145215466
2-(3-benzoyl-4-cyanophenyl)acetic acid
CID 91883994
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid (CID 81276255) is 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid is Cc1cc(Oc2ccc(CC(=O)O)cc2)ccc1C#N.
What is the InChIKey of 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid?
The InChIKey is VDBBDYPELPDNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid?
2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid is sourced from PubChem (CID 81276255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).