3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid

C16H11NO4 — CID 139798609

IUPAC3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H11NO4/c1-21-16(20)14-7-12(6-13(8-14)15(18)19)11-4-2-3-10(5-11)9-17/h2-8H,1H3,(H,18,19)
InChIKeyYNCHEUROFHPDKP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.71
Rot. Bonds3

About 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid

3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid (PubChem CID 139798609) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
PubChem CID139798609
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H11NO4/c1-21-16(20)14-7-12(6-13(8-14)15(18)19)11-4-2-3-10(5-11)9-17/h2-8H,1H3,(H,18,19)
InChIKeyYNCHEUROFHPDKP-UHFFFAOYSA-N
XLogP2.71
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate
CID 70158038
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
CID 139925060
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2591381

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid (CID 139798609) is 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(=O)O)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid?
The InChIKey is YNCHEUROFHPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-16(20)14-7-12(6-13(8-14)15(18)19)11-4-2-3-10(5-11)9-17/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid?
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 139798609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).