[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

C27H25NO5S — CID 4672573

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H25NO5S/c29-25(21-13-11-20(12-14-21)19-7-3-1-4-8-19)18-33-27(30)22-15-16-26(24(17-22)28(31)32)34-23-9-5-2-6-10-23/h2,5-6,9-17,19H,1,3-4,7-8,18H2
InChIKeyLTEOEECMLKLBLF-UHFFFAOYSA-N
MW475.57 g/mol
LogP6.83
Rot. Bonds8

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 4672573) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
PubChem CID4672573
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H25NO5S/c29-25(21-13-11-20(12-14-21)19-7-3-1-4-8-19)18-33-27(30)22-15-16-26(24(17-22)28(31)32)34-23-9-5-2-6-10-23/h2,5-6,9-17,19H,1,3-4,7-8,18H2
InChIKeyLTEOEECMLKLBLF-UHFFFAOYSA-N
XLogP6.83
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2472627
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3522283
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 25425940
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2-nitrophenyl)prop-2-enoate
CID 4291252
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
CID 4574380
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1422567
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 4672573) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The InChIKey is LTEOEECMLKLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c29-25(21-13-11-20(12-14-21)19-7-3-1-4-8-19)18-33-27(30)22-15-16-26(24(17-22)28(31)32)34-23-9-5-2-6-10-23/h2,5-6,9-17,19H,1,3-4,7-8,18H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 475.57 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 4672573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).