3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

C24H30ClNO3 — CID 146170315

IUPAC3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCOC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30ClNO3/c1-23(2,3)18-13-16(14-19(21(18)27)24(4,5)6)20(26-11-12-29-22(26)28)15-7-9-17(25)10-8-15/h7-10,13-14,20,27H,11-12H2,1-6H3
InChIKeyWXXOQFTWFBBXHX-UHFFFAOYSA-N
MW415.96 g/mol
LogP6.18
Rot. Bonds3

About 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one

3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 146170315) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID146170315
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCOC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30ClNO3/c1-23(2,3)18-13-16(14-19(21(18)27)24(4,5)6)20(26-11-12-29-22(26)28)15-7-9-17(25)10-8-15/h7-10,13-14,20,27H,11-12H2,1-6H3
InChIKeyWXXOQFTWFBBXHX-UHFFFAOYSA-N
XLogP6.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 146170315) is 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is CC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCOC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is WXXOQFTWFBBXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-23(2,3)18-13-16(14-19(21(18)27)24(4,5)6)20(26-11-12-29-22(26)28)15-7-9-17(25)10-8-15/h7-10,13-14,20,27H,11-12H2,1-6H3.
What are the key properties of 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one?
3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 415.96 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146170315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).