[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

C23H23F2NO4 — CID 25162229

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)c(F)c1)C1CCCCC1
InChIInChI=1S/C23H23F2NO4/c1-26(16-7-3-2-4-8-16)22(28)17-9-5-6-10-18(17)23(29)30-14-21(27)15-11-12-19(24)20(25)13-15/h5-6,9-13,16H,2-4,7-8,14H2,1H3
InChIKeyZGVKCAVJUCXAOM-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.41
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (PubChem CID 25162229) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
PubChem CID25162229
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)c(F)c1)C1CCCCC1
InChIInChI=1S/C23H23F2NO4/c1-26(16-7-3-2-4-8-16)22(28)17-9-5-6-10-18(17)23(29)30-14-21(27)15-11-12-19(24)20(25)13-15/h5-6,9-13,16H,2-4,7-8,14H2,1H3
InChIKeyZGVKCAVJUCXAOM-UHFFFAOYSA-N
XLogP4.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832206
Dimethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-dicarbonyl)dibenzoate
CID 1121702
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 2099293
[2-Oxo-2-(propylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 2510258
Phenacyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706274
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 4875512
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-benzoylbenzoate
CID 3470481
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 3620055
2-Propynyl 2-[(diethylamino)carbonyl]benzoate
CID 534121
Benphthalate
CID 162848
Isoindolinone scaffold, 21
CID 16090388

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (CID 25162229) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)c(F)c1)C1CCCCC1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The InChIKey is ZGVKCAVJUCXAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-26(16-7-3-2-4-8-16)22(28)17-9-5-6-10-18(17)23(29)30-14-21(27)15-11-12-19(24)20(25)13-15/h5-6,9-13,16H,2-4,7-8,14H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate has a molecular weight of 415.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 25162229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).