3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one

C19H18O6S — CID 66871726

About 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one

3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one (PubChem CID 66871726) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
• PubChem CID: 66871726
• Molecular Formula: C19H18O6S
• Molecular Weight: 374.41 g/mol
• Exact Mass: 374.08
• IUPAC Name: 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2cc3c(cc2OC)S(=O)CCO3)cc1O
• InChI: InChI=1S/C19H18O6S/c1-23-16-6-4-12(9-15(16)21)3-5-14(20)13-10-18-19(11-17(13)24-2)26(22)8-7-25-18/h3-6,9-11,21H,7-8H2,1-2H3
• InChIKey: ZYYVCTNVVGMFDQ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one?

The IUPAC name of 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) is 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one.

What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one?

The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc3c(cc2OC)S(=O)CCO3)cc1O.

What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one?

The InChIKey is ZYYVCTNVVGMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6S/c1-23-16-6-4-12(9-15(16)21)3-5-14(20)13-10-18-19(11-17(13)24-2)26(22)8-7-25-18/h3-6,9-11,21H,7-8H2,1-2H3.

What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one?

3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one has a molecular weight of 374.41 g/mol, XLogP of 2.81, 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-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 66871726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).