(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C16H14Br2OS — CID 19557336

IUPAC(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C16H14Br2OS/c1-10(2)11-3-5-12(6-4-11)15(19)8-7-13-9-14(17)16(18)20-13/h3-10H,1-2H3/b8-7+
InChIKeyLAZMRLIBTFDUQZ-BQYQJAHWSA-N
MW414.16 g/mol
LogP6.29
Rot. Bonds4

About (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557336) has the molecular formula C16H14Br2OS and a molecular weight of 414.16 g/mol. Its IUPAC name is (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557336
Molecular FormulaC16H14Br2OS
Molecular Weight414.16 g/mol
Exact Mass411.91
IUPAC Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C16H14Br2OS/c1-10(2)11-3-5-12(6-4-11)15(19)8-7-13-9-14(17)16(18)20-13/h3-10H,1-2H3/b8-7+
InChIKeyLAZMRLIBTFDUQZ-BQYQJAHWSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 56.29
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-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551200
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557341
(E)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557420
tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
CID 67205495
(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557241
(E)-3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557389
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557336) is (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is LAZMRLIBTFDUQZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14Br2OS/c1-10(2)11-3-5-12(6-4-11)15(19)8-7-13-9-14(17)16(18)20-13/h3-10H,1-2H3/b8-7+.
What are the key properties of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 414.16 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).