3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

C24H22N2O4S — CID 155806322

IUPAC3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESC=CCSc1nnc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)o1
InChIInChI=1S/C24H22N2O4S/c1-4-12-31-24-26-25-21(29-24)14-28-20-11-10-18-15(2)19(13-17-8-6-5-7-9-17)23(27)30-22(18)16(20)3/h4-11H,1,12-14H2,2-3H3
InChIKeyRXRKRRXWXRTYQW-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.24
Rot. Bonds8

About 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (PubChem CID 155806322) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
PubChem CID155806322
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESC=CCSc1nnc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)o1
InChIInChI=1S/C24H22N2O4S/c1-4-12-31-24-26-25-21(29-24)14-28-20-11-10-18-15(2)19(13-17-8-6-5-7-9-17)23(27)30-22(18)16(20)3/h4-11H,1,12-14H2,2-3H3
InChIKeyRXRKRRXWXRTYQW-UHFFFAOYSA-N
XLogP5.24
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The IUPAC name of 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (CID 155806322) is 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The canonical SMILES for 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is C=CCSc1nnc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)o1.
What is the InChIKey of 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The InChIKey is RXRKRRXWXRTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-4-12-31-24-26-25-21(29-24)14-28-20-11-10-18-15(2)19(13-17-8-6-5-7-9-17)23(27)30-22(18)16(20)3/h4-11H,1,12-14H2,2-3H3.
What are the key properties of 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one has a molecular weight of 434.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,8-dimethyl-7-[(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 155806322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).