3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one

C28H25NO5 — CID 67249684

IUPAC3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccccc3)C(=O)CC(c3ccccc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C28H25NO5/c1-34-22-15-13-21(14-16-22)26-27(24(30)17-12-19-8-4-2-5-9-19)25(31)18-23(28(26)29(32)33)20-10-6-3-7-11-20/h2-17,23,26-28H,18H2,1H3
InChIKeyIUQNVMKAIFUYNA-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.08
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one

3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one (PubChem CID 67249684) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
PubChem CID67249684
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccccc3)C(=O)CC(c3ccccc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C28H25NO5/c1-34-22-15-13-21(14-16-22)26-27(24(30)17-12-19-8-4-2-5-9-19)25(31)18-23(28(26)29(32)33)20-10-6-3-7-11-20/h2-17,23,26-28H,18H2,1H3
InChIKeyIUQNVMKAIFUYNA-UHFFFAOYSA-N
XLogP5.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one (CID 67249684) is 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one is COc1ccc(C2C(C(=O)C=Cc3ccccc3)C(=O)CC(c3ccccc3)C2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one?
The InChIKey is IUQNVMKAIFUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-34-22-15-13-21(14-16-22)26-27(24(30)17-12-19-8-4-2-5-9-19)25(31)18-23(28(26)29(32)33)20-10-6-3-7-11-20/h2-17,23,26-28H,18H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one?
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one has a molecular weight of 455.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one is sourced from PubChem (CID 67249684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).