3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one

C23H18ClN3O4 — CID 53051462

IUPAC3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H18ClN3O4/c24-17-7-5-14(6-8-17)20-25-21(31-26-20)15-9-11-27(12-10-15)22(28)18-13-16-3-1-2-4-19(16)30-23(18)29/h1-8,13,15H,9-12H2
InChIKeyMCIWJOCYIWQLJH-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.52
Rot. Bonds3

About 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one

3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one (PubChem CID 53051462) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one
PubChem CID53051462
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H18ClN3O4/c24-17-7-5-14(6-8-17)20-25-21(31-26-20)15-9-11-27(12-10-15)22(28)18-13-16-3-1-2-4-19(16)30-23(18)29/h1-8,13,15H,9-12H2
InChIKeyMCIWJOCYIWQLJH-UHFFFAOYSA-N
XLogP4.52
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.52
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

[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 42760543
N-(2-bromophenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760920
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 4538481
N-(2,4-dichlorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 5207523
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 4668115
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
(3,5-dimethylphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051382
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 5042134
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
CID 50769457
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 50767501
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one (CID 53051462) is 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one?
The InChIKey is MCIWJOCYIWQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c24-17-7-5-14(6-8-17)20-25-21(31-26-20)15-9-11-27(12-10-15)22(28)18-13-16-3-1-2-4-19(16)30-23(18)29/h1-8,13,15H,9-12H2.
What are the key properties of 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one?
3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one has a molecular weight of 435.87 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 53051462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).