1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one

C15H9ClFNO3 — CID 4644642

IUPAC1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFNO3/c16-13-6-5-11(9-14(13)18(20)21)15(19)7-4-10-2-1-3-12(17)8-10/h1-9H
InChIKeyQNZZVAWBNONCAI-UHFFFAOYSA-N
MW305.69 g/mol
LogP4.28
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one

1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 4644642) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID4644642
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFNO3/c16-13-6-5-11(9-14(13)18(20)21)15(19)7-4-10-2-1-3-12(17)8-10/h1-9H
InChIKeyQNZZVAWBNONCAI-UHFFFAOYSA-N
XLogP4.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 54.28
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

3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
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
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 42992343
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 4820202
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 4644642) is 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(F)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is QNZZVAWBNONCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-13-6-5-11(9-14(13)18(20)21)15(19)7-4-10-2-1-3-12(17)8-10/h1-9H.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 305.69 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4644642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).