[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate

C22H22N2O5 — CID 155538412

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H22N2O5/c25-20(14-9-17-7-3-1-4-8-17)29-22(15-5-2-6-16-22)21(26)23-18-10-12-19(13-11-18)24(27)28/h1,3-4,7-14H,2,5-6,15-16H2,(H,23,26)/b14-9+
InChIKeyVBJDZCNBGHTHCU-NTEUORMPSA-N
MW394.43 g/mol
LogP4.49
Rot. Bonds6

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate (PubChem CID 155538412) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate
PubChem CID155538412
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H22N2O5/c25-20(14-9-17-7-3-1-4-8-17)29-22(15-5-2-6-16-22)21(26)23-18-10-12-19(13-11-18)24(27)28/h1,3-4,7-14H,2,5-6,15-16H2,(H,23,26)/b14-9+
InChIKeyVBJDZCNBGHTHCU-NTEUORMPSA-N
XLogP4.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate (CID 155538412) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VBJDZCNBGHTHCU-NTEUORMPSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-20(14-9-17-7-3-1-4-8-17)29-22(15-5-2-6-16-22)21(26)23-18-10-12-19(13-11-18)24(27)28/h1,3-4,7-14H,2,5-6,15-16H2,(H,23,26)/b14-9+.
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155538412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).