(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

C16H11F2NO4 — CID 8827447

IUPAC(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H11F2NO4/c17-16(18)23-14-6-2-4-12(10-14)15(20)8-7-11-3-1-5-13(9-11)19(21)22/h1-10,16H/b8-7+
InChIKeyHTRSHXLWRYHPSN-BQYQJAHWSA-N
MW319.26 g/mol
LogP4.09
Rot. Bonds6

About (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 8827447) has the molecular formula C16H11F2NO4 and a molecular weight of 319.26 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID8827447
Molecular FormulaC16H11F2NO4
Molecular Weight319.26 g/mol
Exact Mass319.07
IUPAC Name(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H11F2NO4/c17-16(18)23-14-6-2-4-12(10-14)15(20)8-7-11-3-1-5-13(9-11)19(21)22/h1-10,16H/b8-7+
InChIKeyHTRSHXLWRYHPSN-BQYQJAHWSA-N
XLogP4.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 8827447) is (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1.
What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is HTRSHXLWRYHPSN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H11F2NO4/c17-16(18)23-14-6-2-4-12(10-14)15(20)8-7-11-3-1-5-13(9-11)19(21)22/h1-10,16H/b8-7+.
What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 319.26 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8827447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).