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

C21H22O6S — CID 50902406

IUPAC(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)SCCO3)c(OC)c1
InChIInChI=1S/C21H22O6S/c1-23-13-9-17(24-2)14(18(10-13)25-3)5-6-16(22)15-11-20-21(12-19(15)26-4)28-8-7-27-20/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyLIBDHXBHNLUPEJ-AATRIKPKSA-N
MW402.47 g/mol
LogP4.10
Rot. Bonds7

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

(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 50902406) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID50902406
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)SCCO3)c(OC)c1
InChIInChI=1S/C21H22O6S/c1-23-13-9-17(24-2)14(18(10-13)25-3)5-6-16(22)15-11-20-21(12-19(15)26-4)28-8-7-27-20/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyLIBDHXBHNLUPEJ-AATRIKPKSA-N
XLogP4.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)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
3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871755
[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 66888259
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871315
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 50902406) is (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)SCCO3)c(OC)c1.
What is the InChIKey of (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LIBDHXBHNLUPEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H22O6S/c1-23-13-9-17(24-2)14(18(10-13)25-3)5-6-16(22)15-11-20-21(12-19(15)26-4)28-8-7-27-20/h5-6,9-12H,7-8H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 402.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 50902406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).