(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

C18H18O4S — CID 34049102

IUPAC(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1
InChIInChI=1S/C18H18O4S/c1-3-13-5-7-17(23-13)14(19)6-4-12-10-15(20-2)18-16(11-12)21-8-9-22-18/h4-7,10-11H,3,8-9H2,1-2H3/b6-4+
InChIKeySEDAVURVSGGUJS-GQCTYLIASA-N
MW330.41 g/mol
LogP3.99
Rot. Bonds5

About (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (PubChem CID 34049102) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
PubChem CID34049102
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1
InChIInChI=1S/C18H18O4S/c1-3-13-5-7-17(23-13)14(19)6-4-12-10-15(20-2)18-16(11-12)21-8-9-22-18/h4-7,10-11H,3,8-9H2,1-2H3/b6-4+
InChIKeySEDAVURVSGGUJS-GQCTYLIASA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (CID 34049102) is (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1.
What is the InChIKey of (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The InChIKey is SEDAVURVSGGUJS-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-13-5-7-17(23-13)14(19)6-4-12-10-15(20-2)18-16(11-12)21-8-9-22-18/h4-7,10-11H,3,8-9H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one has a molecular weight of 330.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 34049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).