[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C21H20ClNO5 — CID 1422567

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H20ClNO5/c22-19-12-17(23(26)27)10-11-18(19)21(25)28-13-20(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2
InChIKeyDELKIJDCAWOVRM-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.34
Rot. Bonds6

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 1422567) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID1422567
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H20ClNO5/c22-19-12-17(23(26)27)10-11-18(19)21(25)28-13-20(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2
InChIKeyDELKIJDCAWOVRM-UHFFFAOYSA-N
XLogP5.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228513
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813383
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 1422567) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is DELKIJDCAWOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c22-19-12-17(23(26)27)10-11-18(19)21(25)28-13-20(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 401.85 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 1422567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).