3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one

C18H11ClN2O4 — CID 1119347

IUPAC3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nnc(-c4ccccc4Cl)o3)c(=O)oc12
InChIInChI=1S/C18H11ClN2O4/c1-23-14-8-4-5-10-9-12(18(22)24-15(10)14)17-21-20-16(25-17)11-6-2-3-7-13(11)19/h2-9H,1H3
InChIKeyOOVXHSDYHUOGSE-UHFFFAOYSA-N
MW354.75 g/mol
LogP4.17
Rot. Bonds3

About 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one

3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one (PubChem CID 1119347) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
PubChem CID1119347
Molecular FormulaC18H11ClN2O4
Molecular Weight354.75 g/mol
Exact Mass354.04
IUPAC Name3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nnc(-c4ccccc4Cl)o3)c(=O)oc12
InChIInChI=1S/C18H11ClN2O4/c1-23-14-8-4-5-10-9-12(18(22)24-15(10)14)17-21-20-16(25-17)11-6-2-3-7-13(11)19/h2-9H,1H3
InChIKeyOOVXHSDYHUOGSE-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

3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 21239652
8-methoxy-3-phenylchromen-2-one
CID 2195449
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154
2-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-6-methoxyphenol
CID 142771785
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1128729
2-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 24684675
8-methoxy-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 60615748
3-(2-chlorophenyl)-7-methoxy-8-prop-2-enylchromen-2-one
CID 71494553
8-methoxy-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
CID 3239008
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888894
3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 4523553

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one (CID 1119347) is 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one is COc1cccc2cc(-c3nnc(-c4ccccc4Cl)o3)c(=O)oc12.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
The InChIKey is OOVXHSDYHUOGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c1-23-14-8-4-5-10-9-12(18(22)24-15(10)14)17-21-20-16(25-17)11-6-2-3-7-13(11)19/h2-9H,1H3.
What are the key properties of 3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one?
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-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-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 1119347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).