3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one

C18H11ClN2O4 — CID 20904206

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1
InChIInChI=1S/C18H11ClN2O4/c1-23-13-6-7-15-11(8-13)9-14(18(22)24-15)17-20-16(21-25-17)10-2-4-12(19)5-3-10/h2-9H,1H3
InChIKeyZXFTVRFXQBZWHY-UHFFFAOYSA-N
MW354.75 g/mol
LogP4.17
Rot. Bonds3

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one (PubChem CID 20904206) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
PubChem CID20904206
Molecular FormulaC18H11ClN2O4
Molecular Weight354.75 g/mol
Exact Mass354.04
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1
InChIInChI=1S/C18H11ClN2O4/c1-23-13-6-7-15-11(8-13)9-14(18(22)24-15)17-20-16(21-25-17)10-2-4-12(19)5-3-10/h2-9H,1H3
InChIKeyZXFTVRFXQBZWHY-UHFFFAOYSA-N
XLogP4.17
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 851433
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 70677336
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
6-methoxy-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 4006091
7-methoxy-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904219
6-methoxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 657928
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one (CID 20904206) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one?
The InChIKey is ZXFTVRFXQBZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c1-23-13-6-7-15-11(8-13)9-14(18(22)24-15)17-20-16(21-25-17)10-2-4-12(19)5-3-10/h2-9H,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one has a molecular weight of 354.75 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 20904206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).