3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid

C20H18N2O4 — CID 154788901

IUPAC3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
SMILESN#Cc1cccc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)c1
InChIInChI=1S/C20H18N2O4/c21-13-14-3-1-6-17(11-14)20(7-9-26-10-8-20)22-18(23)15-4-2-5-16(12-15)19(24)25/h1-6,11-12H,7-10H2,(H,22,23)(H,24,25)
InChIKeyJZPVTTWIAVVMCD-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.69
Rot. Bonds4

About 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid

3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid (PubChem CID 154788901) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
PubChem CID154788901
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
SMILESN#Cc1cccc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)c1
InChIInChI=1S/C20H18N2O4/c21-13-14-3-1-6-17(11-14)20(7-9-26-10-8-20)22-18(23)15-4-2-5-16(12-15)19(24)25/h1-6,11-12H,7-10H2,(H,22,23)(H,24,25)
InChIKeyJZPVTTWIAVVMCD-UHFFFAOYSA-N
XLogP2.69
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[4-(2,4-difluorophenyl)oxan-4-yl]benzamide
CID 75392620
N-[4-(3-cyanophenyl)oxan-4-yl]-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 126824836
1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
CID 154801290
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
N-[1-(3-cyanophenyl)cyclopropyl]oxirane-2-carboxamide
CID 154880376
2-[3-[[4-(3-fluorophenyl)oxan-4-yl]carbamoyl]phenoxy]acetic acid
CID 119187111
3-cyanobenzoic acid;silver
CID 88821173
3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile
CID 167743049
5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 10448085
(1S)-N-[1-(3-cyanophenyl)cyclopropyl]-2,2-difluorocyclopropane-1-carboxamide
CID 125144380
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
1-[1-(3-cyanophenyl)cyclopropyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 122156598

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid (CID 154788901) is 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid is N#Cc1cccc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)c1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid?
The InChIKey is JZPVTTWIAVVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c21-13-14-3-1-6-17(11-14)20(7-9-26-10-8-20)22-18(23)15-4-2-5-16(12-15)19(24)25/h1-6,11-12H,7-10H2,(H,22,23)(H,24,25).
What are the key properties of 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid?
3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 154788901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).