(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate

C19H12ClN3O3 — CID 9009995

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H12ClN3O3/c20-16-10-14(13-8-4-5-9-15(13)21-16)19(24)25-11-17-22-18(23-26-17)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyBGVZBCOLXJVUFO-UHFFFAOYSA-N
MW365.78 g/mol
LogP4.30
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate (PubChem CID 9009995) has the molecular formula C19H12ClN3O3 and a molecular weight of 365.78 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
PubChem CID9009995
Molecular FormulaC19H12ClN3O3
Molecular Weight365.78 g/mol
Exact Mass365.06
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H12ClN3O3/c20-16-10-14(13-8-4-5-9-15(13)21-16)19(24)25-11-17-22-18(23-26-17)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyBGVZBCOLXJVUFO-UHFFFAOYSA-N
XLogP4.30
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761958
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649299
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18100157
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate (CID 9009995) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate is O=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)nc2ccccc12.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate?
The InChIKey is BGVZBCOLXJVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3/c20-16-10-14(13-8-4-5-9-15(13)21-16)19(24)25-11-17-22-18(23-26-17)12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).