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

C18H15ClN2O5 — CID 132533050

IUPAC(E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1ccc([N+](=O)[O-])cc1)C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c19-16-7-5-15(6-8-16)18(22)11-14(12-20(23)24)2-1-13-3-9-17(10-4-13)21(25)26/h1-10,14H,11-12H2/b2-1+/t14-/m1/s1
InChIKeyVJRTXBYLQSNRHJ-VSZDKKFSSA-N
MW374.78 g/mol
LogP4.43
Rot. Bonds8

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

(E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one (PubChem CID 132533050) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one
PubChem CID132533050
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name(E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one
SMILESO=C(C[C@@H](/C=C/c1ccc([N+](=O)[O-])cc1)C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c19-16-7-5-15(6-8-16)18(22)11-14(12-20(23)24)2-1-13-3-9-17(10-4-13)21(25)26/h1-10,14H,11-12H2/b2-1+/t14-/m1/s1
InChIKeyVJRTXBYLQSNRHJ-VSZDKKFSSA-N
XLogP4.43
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one
CID 132533045
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
CID 134845945
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one?
The IUPAC name of (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one (CID 132533050) is (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one.
What is the SMILES notation for (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one?
The canonical SMILES for (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one is O=C(C[C@@H](/C=C/c1ccc([N+](=O)[O-])cc1)C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one?
The InChIKey is VJRTXBYLQSNRHJ-VSZDKKFSSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-16-7-5-15(6-8-16)18(22)11-14(12-20(23)24)2-1-13-3-9-17(10-4-13)21(25)26/h1-10,14H,11-12H2/b2-1+/t14-/m1/s1.
What are the key properties of (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one?
(E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one has a molecular weight of 374.78 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-(4-chlorophenyl)-3-(nitromethyl)-5-(4-nitrophenyl)pent-4-en-1-one is sourced from PubChem (CID 132533050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).