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

C16H13NO3 — CID 107931905

IUPAC2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
SMILESCc1ccc(Oc2cccc(CC(=O)O)c2)c(C#N)c1
InChIInChI=1S/C16H13NO3/c1-11-5-6-15(13(7-11)10-17)20-14-4-2-3-12(8-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVUDIRGZZHMMKJE-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.29
Rot. Bonds4

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

2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid (PubChem CID 107931905) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
PubChem CID107931905
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
SMILESCc1ccc(Oc2cccc(CC(=O)O)c2)c(C#N)c1
InChIInChI=1S/C16H13NO3/c1-11-5-6-15(13(7-11)10-17)20-14-4-2-3-12(8-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyVUDIRGZZHMMKJE-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

5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
2-(3-ethoxyphenoxy)-5-methylbenzonitrile
CID 107928195
2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
CID 81276255
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
CID 107928072
2-[3-[4-methyl-2-(1,3-thiazol-2-ylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 70927543
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 11154941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid (CID 107931905) is 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid is Cc1ccc(Oc2cccc(CC(=O)O)c2)c(C#N)c1.
What is the InChIKey of 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid?
The InChIKey is VUDIRGZZHMMKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-5-6-15(13(7-11)10-17)20-14-4-2-3-12(8-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid?
2-[3-(2-cyano-4-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-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid is sourced from PubChem (CID 107931905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).