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

C18H15BrF2O4 — CID 8856649

IUPAC(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2Br)cc(OC)c1OC(F)F
InChIInChI=1S/C18H15BrF2O4/c1-23-15-9-11(10-16(24-2)17(15)25-18(20)21)7-8-14(22)12-5-3-4-6-13(12)19/h3-10,18H,1-2H3/b8-7+
InChIKeyXUSYHXDKQYSSIJ-BQYQJAHWSA-N
MW413.21 g/mol
LogP4.96
Rot. Bonds7

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

(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 8856649) has the molecular formula C18H15BrF2O4 and a molecular weight of 413.21 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
PubChem CID8856649
Molecular FormulaC18H15BrF2O4
Molecular Weight413.21 g/mol
Exact Mass412.01
IUPAC Name(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2Br)cc(OC)c1OC(F)F
InChIInChI=1S/C18H15BrF2O4/c1-23-15-9-11(10-16(24-2)17(15)25-18(20)21)7-8-14(22)12-5-3-4-6-13(12)19/h3-10,18H,1-2H3/b8-7+
InChIKeyXUSYHXDKQYSSIJ-BQYQJAHWSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78900554
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one (CID 8856649) is (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2Br)cc(OC)c1OC(F)F.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is XUSYHXDKQYSSIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15BrF2O4/c1-23-15-9-11(10-16(24-2)17(15)25-18(20)21)7-8-14(22)12-5-3-4-6-13(12)19/h3-10,18H,1-2H3/b8-7+.
What are the key properties of (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 413.21 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 8856649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).