(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C24H27NO5S — CID 55872656

IUPAC(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)N1CCCc3cc(S(C)(=O)=O)ccc31)OC(C)C2
InChIInChI=1S/C24H27NO5S/c1-4-29-22-15-19-12-16(2)30-23(19)14-18(22)7-10-24(26)25-11-5-6-17-13-20(31(3,27)28)8-9-21(17)25/h7-10,13-16H,4-6,11-12H2,1-3H3/b10-7+
InChIKeyWUHGDGFCYIMEFZ-JXMROGBWSA-N
MW441.55 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 55872656) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID55872656
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)N1CCCc3cc(S(C)(=O)=O)ccc31)OC(C)C2
InChIInChI=1S/C24H27NO5S/c1-4-29-22-15-19-12-16(2)30-23(19)14-18(22)7-10-24(26)25-11-5-6-17-13-20(31(3,27)28)8-9-21(17)25/h7-10,13-16H,4-6,11-12H2,1-3H3/b10-7+
InChIKeyWUHGDGFCYIMEFZ-JXMROGBWSA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.80
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)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 55872656) is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is CCOc1cc2c(cc1/C=C/C(=O)N1CCCc3cc(S(C)(=O)=O)ccc31)OC(C)C2.
What is the InChIKey of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is WUHGDGFCYIMEFZ-JXMROGBWSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-4-29-22-15-19-12-16(2)30-23(19)14-18(22)7-10-24(26)25-11-5-6-17-13-20(31(3,27)28)8-9-21(17)25/h7-10,13-16H,4-6,11-12H2,1-3H3/b10-7+.
What are the key properties of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 441.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55872656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).