(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

C17H11F4NO5 — CID 8862372

IUPAC(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H11F4NO5/c18-16(19)26-12-6-7-13(15(9-12)27-17(20)21)14(23)8-3-10-1-4-11(5-2-10)22(24)25/h1-9,16-17H/b8-3+
InChIKeyOLZQRQQOFPKRCW-FPYGCLRLSA-N
MW385.27 g/mol
LogP4.69
Rot. Bonds8

About (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 8862372) has the molecular formula C17H11F4NO5 and a molecular weight of 385.27 g/mol. Its IUPAC name is (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID8862372
Molecular FormulaC17H11F4NO5
Molecular Weight385.27 g/mol
Exact Mass385.06
IUPAC Name(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H11F4NO5/c18-16(19)26-12-6-7-13(15(9-12)27-17(20)21)14(23)8-3-10-1-4-11(5-2-10)22(24)25/h1-9,16-17H/b8-3+
InChIKeyOLZQRQQOFPKRCW-FPYGCLRLSA-N
XLogP4.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8862424
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 9030348
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
CID 4812944

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 8862372) is (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OLZQRQQOFPKRCW-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H11F4NO5/c18-16(19)26-12-6-7-13(15(9-12)27-17(20)21)14(23)8-3-10-1-4-11(5-2-10)22(24)25/h1-9,16-17H/b8-3+.
What are the key properties of (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 385.27 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8862372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).