(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one

C18H16ClNO3 — CID 132533045

IUPAC(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1ccccc1)C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-17-8-4-7-16(12-17)18(21)11-15(13-20(22)23)10-9-14-5-2-1-3-6-14/h1-10,12,15H,11,13H2/b10-9+/t15-/m1/s1
InChIKeyXQXCQMFPPGIHDS-BOLDSZDNSA-N
MW329.78 g/mol
LogP4.52
Rot. Bonds7

About (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one

(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one (PubChem CID 132533045) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one
PubChem CID132533045
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1ccccc1)C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-17-8-4-7-16(12-17)18(21)11-15(13-20(22)23)10-9-14-5-2-1-3-6-14/h1-10,12,15H,11,13H2/b10-9+/t15-/m1/s1
InChIKeyXQXCQMFPPGIHDS-BOLDSZDNSA-N
XLogP4.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.52
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 (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one?
The IUPAC name of (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one (CID 132533045) is (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one?
The canonical SMILES for (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one is O=C(C[C@@H](/C=C/c1ccccc1)C[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one?
The InChIKey is XQXCQMFPPGIHDS-BOLDSZDNSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-17-8-4-7-16(12-17)18(21)11-15(13-20(22)23)10-9-14-5-2-1-3-6-14/h1-10,12,15H,11,13H2/b10-9+/t15-/m1/s1.
What are the key properties of (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one?
(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one has a molecular weight of 329.78 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one is sourced from PubChem (CID 132533045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).