[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone

C25H27ClN2O3 — CID 108751068

IUPAC[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCc3noc(-c4ccc(Cl)cc4)c3C2)cc1
InChIInChI=1S/C25H27ClN2O3/c1-2-3-4-5-16-30-21-12-8-19(9-13-21)25(29)28-15-14-23-22(17-28)24(31-27-23)18-6-10-20(26)11-7-18/h6-13H,2-5,14-17H2,1H3
InChIKeyJBRUKVXJZSQIRI-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.15
Rot. Bonds8

About [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone

[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone (PubChem CID 108751068) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone
PubChem CID108751068
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCc3noc(-c4ccc(Cl)cc4)c3C2)cc1
InChIInChI=1S/C25H27ClN2O3/c1-2-3-4-5-16-30-21-12-8-19(9-13-21)25(29)28-15-14-23-22(17-28)24(31-27-23)18-6-10-20(26)11-7-18/h6-13H,2-5,14-17H2,1H3
InChIKeyJBRUKVXJZSQIRI-UHFFFAOYSA-N
XLogP6.15
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 108727008
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108765849
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 108727006
methyl 4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727106
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108751139
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-propylphenoxy)ethanone
CID 108751269
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
3-(4-chlorophenyl)-N-cyclohexyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780445

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone (CID 108751068) is [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone is CCCCCCOc1ccc(C(=O)N2CCc3noc(-c4ccc(Cl)cc4)c3C2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone?
The InChIKey is JBRUKVXJZSQIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-2-3-4-5-16-30-21-12-8-19(9-13-21)25(29)28-15-14-23-22(17-28)24(31-27-23)18-6-10-20(26)11-7-18/h6-13H,2-5,14-17H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone?
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone has a molecular weight of 438.96 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-hexoxyphenyl)methanone is sourced from PubChem (CID 108751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).