7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C21H21ClN2O2 — CID 16736447

IUPAC7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1cccc(Cl)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H21ClN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeyAJTFTOJFTFVQHK-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.77
Rot. Bonds9

About 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16736447) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16736447
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1cccc(Cl)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H21ClN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeyAJTFTOJFTFVQHK-UHFFFAOYSA-N
XLogP5.77
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16736447) is 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CCCCCCc1cccc(Cl)c1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is AJTFTOJFTFVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2.
What are the key properties of 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 368.86 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16736447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).