(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C16H15BrO2S — CID 19569640

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)c2cc(Br)cs2)cc1
InChIInChI=1S/C16H15BrO2S/c1-11(2)19-14-6-3-12(4-7-14)5-8-15(18)16-9-13(17)10-20-16/h3-11H,1-2H3/b8-5+
InChIKeyXHGBEHLPCDRKPF-VMPITWQZSA-N
MW351.27 g/mol
LogP5.19
Rot. Bonds5

About (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 19569640) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID19569640
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)c2cc(Br)cs2)cc1
InChIInChI=1S/C16H15BrO2S/c1-11(2)19-14-6-3-12(4-7-14)5-8-15(18)16-9-13(17)10-20-16/h3-11H,1-2H3/b8-5+
InChIKeyXHGBEHLPCDRKPF-VMPITWQZSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.27
LogP ≤ 55.19
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)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 19569455
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 52771941
3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442
3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 69053115

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 19569640) is (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C/C(=O)c2cc(Br)cs2)cc1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is XHGBEHLPCDRKPF-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-11(2)19-14-6-3-12(4-7-14)5-8-15(18)16-9-13(17)10-20-16/h3-11H,1-2H3/b8-5+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 351.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).