(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C16H15ClO2S — CID 19556949

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(2)19-13-6-3-12(4-7-13)5-8-14(18)15-9-10-16(17)20-15/h3-11H,1-2H3/b8-5+
InChIKeyUROCQCOLEGAYAT-VMPITWQZSA-N
MW306.81 g/mol
LogP5.08
Rot. Bonds5

About (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 19556949) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID19556949
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(2)19-13-6-3-12(4-7-13)5-8-14(18)15-9-10-16(17)20-15/h3-11H,1-2H3/b8-5+
InChIKeyUROCQCOLEGAYAT-VMPITWQZSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 19556949) is (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is UROCQCOLEGAYAT-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-11(2)19-13-6-3-12(4-7-13)5-8-14(18)15-9-10-16(17)20-15/h3-11H,1-2H3/b8-5+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 306.81 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19556949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).