[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate

C27H26N2O5 — CID 118054120

IUPAC[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
SMILESO=C(ONC(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H26N2O5/c30-26(22-13-11-19(12-14-22)20-15-17-24(18-16-20)29(32)33)25(21-7-3-1-4-8-21)28-34-27(31)23-9-5-2-6-10-23/h2,5-6,9-18,21,25,28H,1,3-4,7-8H2
InChIKeyBLVWYWHMHDFDKP-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.76
Rot. Bonds8

About [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate

[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate (PubChem CID 118054120) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate.

Molecular Properties

Compound Name[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
PubChem CID118054120
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
SMILESO=C(ONC(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H26N2O5/c30-26(22-13-11-19(12-14-22)20-15-17-24(18-16-20)29(32)33)25(21-7-3-1-4-8-21)28-34-27(31)23-9-5-2-6-10-23/h2,5-6,9-18,21,25,28H,1,3-4,7-8H2
InChIKeyBLVWYWHMHDFDKP-UHFFFAOYSA-N
XLogP5.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
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

[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
CID 69350044
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
CID 2840799
N-cyclododecyl-4-nitrobenzamide
CID 19168070
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454

Frequently Asked Questions

What is the IUPAC name of [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate?
The IUPAC name of [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate (CID 118054120) is [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate.
What is the SMILES notation for [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate?
The canonical SMILES for [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate is O=C(ONC(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate?
The InChIKey is BLVWYWHMHDFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c30-26(22-13-11-19(12-14-22)20-15-17-24(18-16-20)29(32)33)25(21-7-3-1-4-8-21)28-34-27(31)23-9-5-2-6-10-23/h2,5-6,9-18,21,25,28H,1,3-4,7-8H2.
What are the key properties of [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate?
[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate has a molecular weight of 458.51 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate is sourced from PubChem (CID 118054120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).