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

C15H8ClF2NO3 — CID 4820202

IUPAC3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C15H8ClF2NO3/c16-12-5-1-9(7-14(12)19(21)22)2-6-15(20)11-4-3-10(17)8-13(11)18/h1-8H
InChIKeyDQKNOAYAPFQFCN-UHFFFAOYSA-N
MW323.68 g/mol
LogP4.42
Rot. Bonds4

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

3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 4820202) has the molecular formula C15H8ClF2NO3 and a molecular weight of 323.68 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID4820202
Molecular FormulaC15H8ClF2NO3
Molecular Weight323.68 g/mol
Exact Mass323.02
IUPAC Name3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C15H8ClF2NO3/c16-12-5-1-9(7-14(12)19(21)22)2-6-15(20)11-4-3-10(17)8-13(11)18/h1-8H
InChIKeyDQKNOAYAPFQFCN-UHFFFAOYSA-N
XLogP4.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.68
LogP ≤ 54.42
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-(2,4-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8826829
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 8826837
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 9042282
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
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
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one (CID 4820202) is 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is DQKNOAYAPFQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2NO3/c16-12-5-1-9(7-14(12)19(21)22)2-6-15(20)11-4-3-10(17)8-13(11)18/h1-8H.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 323.68 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4820202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).