[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone

C31H22O4S — CID 46930485

IUPAC[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)oc(CSc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C31H22O4S/c32-30(21-10-4-1-5-11-21)29-28(23-16-17-25-26(18-23)34-20-33-25)27(19-36-24-14-8-3-9-15-24)35-31(29)22-12-6-2-7-13-22/h1-18H,19-20H2
InChIKeyUMHLYZGNMCGNSS-UHFFFAOYSA-N
MW490.58 g/mol
LogP7.87
Rot. Bonds7

About [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone

[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone (PubChem CID 46930485) has the molecular formula C31H22O4S and a molecular weight of 490.58 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone
PubChem CID46930485
Molecular FormulaC31H22O4S
Molecular Weight490.58 g/mol
Exact Mass490.12
IUPAC Name[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)oc(CSc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C31H22O4S/c32-30(21-10-4-1-5-11-21)29-28(23-16-17-25-26(18-23)34-20-33-25)27(19-36-24-14-8-3-9-15-24)35-31(29)22-12-6-2-7-13-22/h1-18H,19-20H2
InChIKeyUMHLYZGNMCGNSS-UHFFFAOYSA-N
XLogP7.87
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone (CID 46930485) is [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(-c2ccccc2)oc(CSc2ccccc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone?
The InChIKey is UMHLYZGNMCGNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O4S/c32-30(21-10-4-1-5-11-21)29-28(23-16-17-25-26(18-23)34-20-33-25)27(19-36-24-14-8-3-9-15-24)35-31(29)22-12-6-2-7-13-22/h1-18H,19-20H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone?
[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone has a molecular weight of 490.58 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone is sourced from PubChem (CID 46930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).