3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one

C24H37NO4 — CID 162733889

IUPAC3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC(C(=O)N1CCOC1=O)c1c(OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H37NO4/c1-9-10-11-17(21(26)25-12-13-29-22(25)27)20-18(24(5,6)7)14-16(23(2,3)4)15-19(20)28-8/h14-15,17H,9-13H2,1-8H3
InChIKeyOQPQLLZXFAAEAX-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.54
Rot. Bonds6

About 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one

3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 162733889) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one
PubChem CID162733889
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC(C(=O)N1CCOC1=O)c1c(OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H37NO4/c1-9-10-11-17(21(26)25-12-13-29-22(25)27)20-18(24(5,6)7)14-16(23(2,3)4)15-19(20)28-8/h14-15,17H,9-13H2,1-8H3
InChIKeyOQPQLLZXFAAEAX-UHFFFAOYSA-N
XLogP5.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one (CID 162733889) is 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one is CCCCC(C(=O)N1CCOC1=O)c1c(OC)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is OQPQLLZXFAAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-9-10-11-17(21(26)25-12-13-29-22(25)27)20-18(24(5,6)7)14-16(23(2,3)4)15-19(20)28-8/h14-15,17H,9-13H2,1-8H3.
What are the key properties of 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one?
3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 403.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).