(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one

C17H14Br2O2 — CID 19541408

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-2-21-17-10-8-15(19)11-13(17)5-9-16(20)12-3-6-14(18)7-4-12/h3-11H,2H2,1H3/b9-5+
InChIKeyXVHWLWMLDABBOX-WEVVVXLNSA-N
MW410.11 g/mol
LogP5.51
Rot. Bonds5

About (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 19541408) has the molecular formula C17H14Br2O2 and a molecular weight of 410.11 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID19541408
Molecular FormulaC17H14Br2O2
Molecular Weight410.11 g/mol
Exact Mass407.94
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-2-21-17-10-8-15(19)11-13(17)5-9-16(20)12-3-6-14(18)7-4-12/h3-11H,2H2,1H3/b9-5+
InChIKeyXVHWLWMLDABBOX-WEVVVXLNSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565255
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 70017513
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate
CID 4670239
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one (CID 19541408) is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one is CCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is XVHWLWMLDABBOX-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H14Br2O2/c1-2-21-17-10-8-15(19)11-13(17)5-9-16(20)12-3-6-14(18)7-4-12/h3-11H,2H2,1H3/b9-5+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 410.11 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 19541408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).