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

C18H15F2NO7 — CID 24582970

IUPAC(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H15F2NO7/c1-26-15-8-11(4-6-14(15)23)13(22)5-3-10-7-16(27-2)17(28-18(19)20)9-12(10)21(24)25/h3-9,18,23H,1-2H3/b5-3+
InChIKeyJQMGWMWIYMTFNK-HWKANZROSA-N
MW395.31 g/mol
LogP3.82
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 24582970) has the molecular formula C18H15F2NO7 and a molecular weight of 395.31 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID24582970
Molecular FormulaC18H15F2NO7
Molecular Weight395.31 g/mol
Exact Mass395.08
IUPAC Name(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H15F2NO7/c1-26-15-8-11(4-6-14(15)23)13(22)5-3-10-7-16(27-2)17(28-18(19)20)9-12(10)21(24)25/h3-9,18,23H,1-2H3/b5-3+
InChIKeyJQMGWMWIYMTFNK-HWKANZROSA-N
XLogP3.82
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(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)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24580410
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
CID 24580445
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 76878234
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 24582970) is (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])ccc1O.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is JQMGWMWIYMTFNK-HWKANZROSA-N. The full InChI is InChI=1S/C18H15F2NO7/c1-26-15-8-11(4-6-14(15)23)13(22)5-3-10-7-16(27-2)17(28-18(19)20)9-12(10)21(24)25/h3-9,18,23H,1-2H3/b5-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 395.31 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24582970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).