3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one

C19H18O5S — CID 66871755

IUPAC3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1O
InChIInChI=1S/C19H18O5S/c1-22-16-6-4-12(9-15(16)21)3-5-14(20)13-10-19-18(11-17(13)23-2)24-7-8-25-19/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyFZSPVWWYWKTMCS-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.79
Rot. Bonds5

About 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one

3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one (PubChem CID 66871755) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
PubChem CID66871755
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1O
InChIInChI=1S/C19H18O5S/c1-22-16-6-4-12(9-15(16)21)3-5-14(20)13-10-19-18(11-17(13)23-2)24-7-8-25-19/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyFZSPVWWYWKTMCS-UHFFFAOYSA-N
XLogP3.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871760
[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 66888259
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902406
3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
CID 66871726
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one (CID 66871755) is 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc3c(cc2OC)OCCS3)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The InChIKey is FZSPVWWYWKTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-22-16-6-4-12(9-15(16)21)3-5-14(20)13-10-19-18(11-17(13)23-2)24-7-8-25-19/h3-6,9-11,21H,7-8H2,1-2H3.
What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one has a molecular weight of 358.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 66871755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).