(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C18H14BrF3O4 — CID 78900554

IUPAC(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(Br)c(OC(F)F)c(OC)c2)c(F)c1
InChIInChI=1S/C18H14BrF3O4/c1-24-11-4-5-12(14(20)9-11)15(23)6-3-10-7-13(19)17(26-18(21)22)16(8-10)25-2/h3-9,18H,1-2H3/b6-3+
InChIKeyCHNBKNNQDAGNGD-ZZXKWVIFSA-N
MW431.20 g/mol
LogP5.10
Rot. Bonds7

About (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 78900554) has the molecular formula C18H14BrF3O4 and a molecular weight of 431.20 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID78900554
Molecular FormulaC18H14BrF3O4
Molecular Weight431.20 g/mol
Exact Mass430.00
IUPAC Name(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(Br)c(OC(F)F)c(OC)c2)c(F)c1
InChIInChI=1S/C18H14BrF3O4/c1-24-11-4-5-12(14(20)9-11)15(23)6-3-10-7-13(19)17(26-18(21)22)16(8-10)25-2/h3-9,18H,1-2H3/b6-3+
InChIKeyCHNBKNNQDAGNGD-ZZXKWVIFSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.20
LogP ≤ 55.10
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)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8856649
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 78900554) is (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(Br)c(OC(F)F)c(OC)c2)c(F)c1.
What is the InChIKey of (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is CHNBKNNQDAGNGD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14BrF3O4/c1-24-11-4-5-12(14(20)9-11)15(23)6-3-10-7-13(19)17(26-18(21)22)16(8-10)25-2/h3-9,18H,1-2H3/b6-3+.
What are the key properties of (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 431.20 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78900554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).