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

C15H9F2NO3 — CID 7514637

IUPAC(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO3/c16-13-6-5-11(9-14(13)17)15(19)7-4-10-2-1-3-12(8-10)18(20)21/h1-9H/b7-4+
InChIKeyZEXDHSBPHNQVCF-QPJJXVBHSA-N
MW289.24 g/mol
LogP3.77
Rot. Bonds4

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

(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7514637) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7514637
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO3/c16-13-6-5-11(9-14(13)17)15(19)7-4-10-2-1-3-12(8-10)18(20)21/h1-9H/b7-4+
InChIKeyZEXDHSBPHNQVCF-QPJJXVBHSA-N
XLogP3.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.77
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-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
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
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 7514637) is (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZEXDHSBPHNQVCF-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-13-6-5-11(9-14(13)17)15(19)7-4-10-2-1-3-12(8-10)18(20)21/h1-9H/b7-4+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).