7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one

C20H18O5S — CID 52948807

IUPAC7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc(C(=O)CSCc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C20H18O5S/c1-23-15-5-3-13(4-6-15)18(21)12-26-11-14-9-20(22)25-19-10-16(24-2)7-8-17(14)19/h3-10H,11-12H2,1-2H3
InChIKeyQAUMCNZGMDMKAB-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.93
Rot. Bonds7

About 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one

7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one (PubChem CID 52948807) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one
PubChem CID52948807
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc(C(=O)CSCc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C20H18O5S/c1-23-15-5-3-13(4-6-15)18(21)12-26-11-14-9-20(22)25-19-10-16(24-2)7-8-17(14)19/h3-10H,11-12H2,1-2H3
InChIKeyQAUMCNZGMDMKAB-UHFFFAOYSA-N
XLogP3.93
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one (CID 52948807) is 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one is COc1ccc(C(=O)CSCc2cc(=O)oc3cc(OC)ccc23)cc1.
What is the InChIKey of 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one?
The InChIKey is QAUMCNZGMDMKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-23-15-5-3-13(4-6-15)18(21)12-26-11-14-9-20(22)25-19-10-16(24-2)7-8-17(14)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one?
7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one has a molecular weight of 370.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 52948807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).