3-(3-cyano-5-methoxyphenoxy)benzoic acid

C15H11NO4 — CID 103567890

IUPAC3-(3-cyano-5-methoxyphenoxy)benzoic acid
SMILESCOc1cc(C#N)cc(Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H11NO4/c1-19-13-5-10(9-16)6-14(8-13)20-12-4-2-3-11(7-12)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyJFFXMLQIGCRZJO-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.06
Rot. Bonds4

About 3-(3-cyano-5-methoxyphenoxy)benzoic acid

3-(3-cyano-5-methoxyphenoxy)benzoic acid (PubChem CID 103567890) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(3-cyano-5-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-cyano-5-methoxyphenoxy)benzoic acid
PubChem CID103567890
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-(3-cyano-5-methoxyphenoxy)benzoic acid
SMILESCOc1cc(C#N)cc(Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H11NO4/c1-19-13-5-10(9-16)6-14(8-13)20-12-4-2-3-11(7-12)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyJFFXMLQIGCRZJO-UHFFFAOYSA-N
XLogP3.06
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-[(4-cyano-6-methyl-2-pyridinyl)oxy]benzoic acid
CID 114770378
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
CID 103566607
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(3-cyano-5-methoxyphenoxy)pyridine-4-carboxylic acid
CID 103566591
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-methoxyphenoxy)benzoic acid?
The IUPAC name of 3-(3-cyano-5-methoxyphenoxy)benzoic acid (CID 103567890) is 3-(3-cyano-5-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 3-(3-cyano-5-methoxyphenoxy)benzoic acid?
The canonical SMILES for 3-(3-cyano-5-methoxyphenoxy)benzoic acid is COc1cc(C#N)cc(Oc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-cyano-5-methoxyphenoxy)benzoic acid?
The InChIKey is JFFXMLQIGCRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-19-13-5-10(9-16)6-14(8-13)20-12-4-2-3-11(7-12)15(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-(3-cyano-5-methoxyphenoxy)benzoic acid?
3-(3-cyano-5-methoxyphenoxy)benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 103567890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).