(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

C21H17ClO3S — CID 19555262

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H17ClO3S/c1-24-19-13-15(7-9-17(23)20-11-12-21(22)26-20)8-10-18(19)25-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b9-7+
InChIKeyLSWRXSOQTDUHCN-VQHVLOKHSA-N
MW384.88 g/mol
LogP5.89
Rot. Bonds7

About (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 19555262) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID19555262
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H17ClO3S/c1-24-19-13-15(7-9-17(23)20-11-12-21(22)26-20)8-10-18(19)25-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b9-7+
InChIKeyLSWRXSOQTDUHCN-VQHVLOKHSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 19555262) is (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Cl)s2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is LSWRXSOQTDUHCN-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H17ClO3S/c1-24-19-13-15(7-9-17(23)20-11-12-21(22)26-20)8-10-18(19)25-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b9-7+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 384.88 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19555262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).