1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one

C17H22ClNO3 — CID 59364356

IUPAC1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one
SMILESCOCCCCC(=O)c1cc(Cl)ccc1C1=NC(C)(C)CO1
InChIInChI=1S/C17H22ClNO3/c1-17(2)11-22-16(19-17)13-8-7-12(18)10-14(13)15(20)6-4-5-9-21-3/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyXEWXATPEONDJES-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.89
Rot. Bonds7

About 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one

1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one (PubChem CID 59364356) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one.

Molecular Properties

Compound Name1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one
PubChem CID59364356
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one
SMILESCOCCCCC(=O)c1cc(Cl)ccc1C1=NC(C)(C)CO1
InChIInChI=1S/C17H22ClNO3/c1-17(2)11-22-16(19-17)13-8-7-12(18)10-14(13)15(20)6-4-5-9-21-3/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyXEWXATPEONDJES-UHFFFAOYSA-N
XLogP3.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-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 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one?
The IUPAC name of 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one (CID 59364356) is 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one.
What is the SMILES notation for 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one?
The canonical SMILES for 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one is COCCCCC(=O)c1cc(Cl)ccc1C1=NC(C)(C)CO1.
What is the InChIKey of 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one?
The InChIKey is XEWXATPEONDJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-17(2)11-22-16(19-17)13-8-7-12(18)10-14(13)15(20)6-4-5-9-21-3/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one?
1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one has a molecular weight of 323.82 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-methoxypentan-1-one is sourced from PubChem (CID 59364356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).