(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one

C17H11ClOS — CID 56945877

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIInChI=1S/C17H11ClOS/c18-17-10-9-16(20-17)15(19)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11H/b8-6+
InChIKeyAVTCVDNKJUAPEM-SOFGYWHQSA-N
MW298.79 g/mol
LogP5.45
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 56945877) has the molecular formula C17H11ClOS and a molecular weight of 298.79 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID56945877
Molecular FormulaC17H11ClOS
Molecular Weight298.79 g/mol
Exact Mass298.02
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIInChI=1S/C17H11ClOS/c18-17-10-9-16(20-17)15(19)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11H/b8-6+
InChIKeyAVTCVDNKJUAPEM-SOFGYWHQSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.79
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one (CID 56945877) is (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is AVTCVDNKJUAPEM-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H11ClOS/c18-17-10-9-16(20-17)15(19)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11H/b8-6+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 298.79 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 56945877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).