6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one

C20H15ClN2O4 — CID 39527648

IUPAC6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
SMILESCc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)no2)c1
InChIInChI=1S/C20H15ClN2O4/c1-11-4-3-5-13(6-11)20-22-18(23-27-20)10-25-17-9-16-14(8-15(17)21)12(2)7-19(24)26-16/h3-9H,10H2,1-2H3
InChIKeyXVVLLZNUTJLEGX-UHFFFAOYSA-N
MW382.80 g/mol
LogP4.69
Rot. Bonds4

About 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one

6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one (PubChem CID 39527648) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
PubChem CID39527648
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
SMILESCc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)no2)c1
InChIInChI=1S/C20H15ClN2O4/c1-11-4-3-5-13(6-11)20-22-18(23-27-20)10-25-17-9-16-14(8-15(17)21)12(2)7-19(24)26-16/h3-9H,10H2,1-2H3
InChIKeyXVVLLZNUTJLEGX-UHFFFAOYSA-N
XLogP4.69
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 54.69
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 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one (CID 39527648) is 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one is Cc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)no2)c1.
What is the InChIKey of 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one?
The InChIKey is XVVLLZNUTJLEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-11-4-3-5-13(6-11)20-22-18(23-27-20)10-25-17-9-16-14(8-15(17)21)12(2)7-19(24)26-16/h3-9H,10H2,1-2H3.
What are the key properties of 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one?
6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one has a molecular weight of 382.80 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one is sourced from PubChem (CID 39527648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).