[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate

C24H18O6S — CID 5134065

IUPAC[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc(-c3ccc(OC)cc3)c3oc(=O)sc3c2)cc1
InChIInChI=1S/C24H18O6S/c1-27-17-8-3-15(4-9-17)5-12-22(25)29-19-13-20(16-6-10-18(28-2)11-7-16)23-21(14-19)31-24(26)30-23/h3-14H,1-2H3
InChIKeyOGDFZHFRNILQKJ-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.16
Rot. Bonds6

About [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate

[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 5134065) has the molecular formula C24H18O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID5134065
Molecular FormulaC24H18O6S
Molecular Weight434.47 g/mol
Exact Mass434.08
IUPAC Name[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc(-c3ccc(OC)cc3)c3oc(=O)sc3c2)cc1
InChIInChI=1S/C24H18O6S/c1-27-17-8-3-15(4-9-17)5-12-22(25)29-19-13-20(16-6-10-18(28-2)11-7-16)23-21(14-19)31-24(26)30-23/h3-14H,1-2H3
InChIKeyOGDFZHFRNILQKJ-UHFFFAOYSA-N
XLogP5.16
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67979099
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate
CID 2023191
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate (CID 5134065) is [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2cc(-c3ccc(OC)cc3)c3oc(=O)sc3c2)cc1.
What is the InChIKey of [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is OGDFZHFRNILQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6S/c1-27-17-8-3-15(4-9-17)5-12-22(25)29-19-13-20(16-6-10-18(28-2)11-7-16)23-21(14-19)31-24(26)30-23/h3-14H,1-2H3.
What are the key properties of [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate?
[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 434.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5134065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).