[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate

C26H34ClNO4 — CID 157285955

IUPAC[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(CCC(=O)Cc2ccc(C)cc2Cl)noc1C1CC(CC(C)(C)C)C1
InChIInChI=1S/C26H34ClNO4/c1-16-6-7-19(23(27)10-16)13-21(30)8-9-24-22(15-31-17(2)29)25(32-28-24)20-11-18(12-20)14-26(3,4)5/h6-7,10,18,20H,8-9,11-15H2,1-5H3
InChIKeyCGEHGDBPBQXNFZ-UHFFFAOYSA-N
MW460.01 g/mol
LogP6.37
Rot. Bonds9

About [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate

[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate (PubChem CID 157285955) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate
PubChem CID157285955
Molecular FormulaC26H34ClNO4
Molecular Weight460.01 g/mol
Exact Mass459.22
IUPAC Name[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCc1c(CCC(=O)Cc2ccc(C)cc2Cl)noc1C1CC(CC(C)(C)C)C1
InChIInChI=1S/C26H34ClNO4/c1-16-6-7-19(23(27)10-16)13-21(30)8-9-24-22(15-31-17(2)29)25(32-28-24)20-11-18(12-20)14-26(3,4)5/h6-7,10,18,20H,8-9,11-15H2,1-5H3
InChIKeyCGEHGDBPBQXNFZ-UHFFFAOYSA-N
XLogP6.37
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate?
The IUPAC name of [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate (CID 157285955) is [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate.
What is the SMILES notation for [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate?
The canonical SMILES for [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate is CC(=O)OCc1c(CCC(=O)Cc2ccc(C)cc2Cl)noc1C1CC(CC(C)(C)C)C1.
What is the InChIKey of [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate?
The InChIKey is CGEHGDBPBQXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-16-6-7-19(23(27)10-16)13-21(30)8-9-24-22(15-31-17(2)29)25(32-28-24)20-11-18(12-20)14-26(3,4)5/h6-7,10,18,20H,8-9,11-15H2,1-5H3.
What are the key properties of [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate?
[3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate has a molecular weight of 460.01 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-chloro-4-methylphenyl)-3-oxobutyl]-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-4-yl]methyl acetate is sourced from PubChem (CID 157285955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).