1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H16O6S — CID 66871239

IUPAC1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)S(=O)(=O)CO3)cc1
InChIInChI=1S/C18H16O6S/c1-22-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(10-16(14)23-2)25(20,21)11-24-17/h3-10H,11H2,1-2H3
InChIKeyHBLUPFDDJDBTOH-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.72
Rot. Bonds5

About 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 66871239) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID66871239
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc3c(cc2OC)S(=O)(=O)CO3)cc1
InChIInChI=1S/C18H16O6S/c1-22-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(10-16(14)23-2)25(20,21)11-24-17/h3-10H,11H2,1-2H3
InChIKeyHBLUPFDDJDBTOH-UHFFFAOYSA-N
XLogP2.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid
CID 87185787
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871241
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
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-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 66871239) is 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc3c(cc2OC)S(=O)(=O)CO3)cc1.
What is the InChIKey of 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HBLUPFDDJDBTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-22-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(10-16(14)23-2)25(20,21)11-24-17/h3-10H,11H2,1-2H3.
What are the key properties of 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 360.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 66871239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).