(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

C15H9Cl2NO3 — CID 6297637

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9Cl2NO3/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(6-4-11)18(20)21/h1-9H/b8-2+
InChIKeyVBSFJEXNLVCUPB-KRXBUXKQSA-N
MW322.15 g/mol
LogP4.80
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 6297637) has the molecular formula C15H9Cl2NO3 and a molecular weight of 322.15 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID6297637
Molecular FormulaC15H9Cl2NO3
Molecular Weight322.15 g/mol
Exact Mass321.00
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9Cl2NO3/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(6-4-11)18(20)21/h1-9H/b8-2+
InChIKeyVBSFJEXNLVCUPB-KRXBUXKQSA-N
XLogP4.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 6297637) is (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is VBSFJEXNLVCUPB-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H9Cl2NO3/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(6-4-11)18(20)21/h1-9H/b8-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 322.15 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 6297637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).