(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one

C17H13BrF2O3 — CID 8832725

IUPAC(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC(F)F
InChIInChI=1S/C17H13BrF2O3/c1-22-15-8-6-11(9-16(15)23-17(19)20)5-7-14(21)12-3-2-4-13(18)10-12/h2-10,17H,1H3/b7-5+
InChIKeyOYSZYZPUQRGHPM-FNORWQNLSA-N
MW383.19 g/mol
LogP4.96
Rot. Bonds6

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

(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 8832725) has the molecular formula C17H13BrF2O3 and a molecular weight of 383.19 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
PubChem CID8832725
Molecular FormulaC17H13BrF2O3
Molecular Weight383.19 g/mol
Exact Mass382.00
IUPAC Name(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC(F)F
InChIInChI=1S/C17H13BrF2O3/c1-22-15-8-6-11(9-16(15)23-17(19)20)5-7-14(21)12-3-2-4-13(18)10-12/h2-10,17H,1H3/b7-5+
InChIKeyOYSZYZPUQRGHPM-FNORWQNLSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543082
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one (CID 8832725) is (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC(F)F.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is OYSZYZPUQRGHPM-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13BrF2O3/c1-22-15-8-6-11(9-16(15)23-17(19)20)5-7-14(21)12-3-2-4-13(18)10-12/h2-10,17H,1H3/b7-5+.
What are the key properties of (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 383.19 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 8832725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).