(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one

C24H21NO3 — CID 134955329

IUPAC(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccc3ccccc23)C1
InChIInChI=1S/C24H21NO3/c26-20-15-19(14-13-17-7-2-1-3-8-17)24(25(27)28)23(16-20)22-12-6-10-18-9-4-5-11-21(18)22/h1-14,19,23-24H,15-16H2/b14-13+/t19-,23+,24-/m1/s1
InChIKeyPBEYAPFVJJFQBT-QHEIVREZSA-N
MW371.44 g/mol
LogP5.26
Rot. Bonds4

About (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one

(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one (PubChem CID 134955329) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one
PubChem CID134955329
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccc3ccccc23)C1
InChIInChI=1S/C24H21NO3/c26-20-15-19(14-13-17-7-2-1-3-8-17)24(25(27)28)23(16-20)22-12-6-10-18-9-4-5-11-21(18)22/h1-14,19,23-24H,15-16H2/b14-13+/t19-,23+,24-/m1/s1
InChIKeyPBEYAPFVJJFQBT-QHEIVREZSA-N
XLogP5.26
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The IUPAC name of (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one (CID 134955329) is (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one.
What is the SMILES notation for (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The canonical SMILES for (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one is O=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccc3ccccc23)C1.
What is the InChIKey of (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The InChIKey is PBEYAPFVJJFQBT-QHEIVREZSA-N. The full InChI is InChI=1S/C24H21NO3/c26-20-15-19(14-13-17-7-2-1-3-8-17)24(25(27)28)23(16-20)22-12-6-10-18-9-4-5-11-21(18)22/h1-14,19,23-24H,15-16H2/b14-13+/t19-,23+,24-/m1/s1.
What are the key properties of (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one has a molecular weight of 371.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one is sourced from PubChem (CID 134955329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).