(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one

C17H12BrF2NO5 — CID 24582561

IUPAC(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H12BrF2NO5/c1-25-15-8-11(13(21(23)24)9-16(15)26-17(19)20)4-7-14(22)10-2-5-12(18)6-3-10/h2-9,17H,1H3/b7-4+
InChIKeyDTGAVMYZLWRHSA-QPJJXVBHSA-N
MW428.19 g/mol
LogP4.86
Rot. Bonds7

About (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one (PubChem CID 24582561) has the molecular formula C17H12BrF2NO5 and a molecular weight of 428.19 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
PubChem CID24582561
Molecular FormulaC17H12BrF2NO5
Molecular Weight428.19 g/mol
Exact Mass426.99
IUPAC Name(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H12BrF2NO5/c1-25-15-8-11(13(21(23)24)9-16(15)26-17(19)20)4-7-14(22)10-2-5-12(18)6-3-10/h2-9,17H,1H3/b7-4+
InChIKeyDTGAVMYZLWRHSA-QPJJXVBHSA-N
XLogP4.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.86
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

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
CID 24580414
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
CID 24580445
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 43049975
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24580410
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one (CID 24582561) is (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one?
The InChIKey is DTGAVMYZLWRHSA-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12BrF2NO5/c1-25-15-8-11(13(21(23)24)9-16(15)26-17(19)20)4-7-14(22)10-2-5-12(18)6-3-10/h2-9,17H,1H3/b7-4+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one has a molecular weight of 428.19 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 24582561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).