3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid

C16H13NO4 — CID 24695620

IUPAC3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C16H13NO4/c1-20-14-6-5-13(16(18)19)8-15(14)21-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3,(H,18,19)
InChIKeyJECIMHWLSUEUBY-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.84
Rot. Bonds5

About 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid

3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid (PubChem CID 24695620) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
PubChem CID24695620
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C16H13NO4/c1-20-14-6-5-13(16(18)19)8-15(14)21-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3,(H,18,19)
InChIKeyJECIMHWLSUEUBY-UHFFFAOYSA-N
XLogP2.84
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
N-[4-acetyl-2-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 17493434
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid (CID 24695620) is 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid?
The InChIKey is JECIMHWLSUEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-14-6-5-13(16(18)19)8-15(14)21-10-12-4-2-3-11(7-12)9-17/h2-8H,10H2,1H3,(H,18,19).
What are the key properties of 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid?
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 24695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).