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

C25H32BrNO2 — CID 146170305

IUPAC1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccccc2Br)N2CCCC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32BrNO2/c1-24(2,3)18-14-16(15-19(23(18)29)25(4,5)6)22(27-13-9-12-21(27)28)17-10-7-8-11-20(17)26/h7-8,10-11,14-15,22,29H,9,12-13H2,1-6H3
InChIKeyCCRRZALOYPNUJN-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.46
Rot. Bonds3

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

1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 146170305) has the molecular formula C25H32BrNO2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
PubChem CID146170305
Molecular FormulaC25H32BrNO2
Molecular Weight458.44 g/mol
Exact Mass457.16
IUPAC Name1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccccc2Br)N2CCCC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32BrNO2/c1-24(2,3)18-14-16(15-19(23(18)29)25(4,5)6)22(27-13-9-12-21(27)28)17-10-7-8-11-20(17)26/h7-8,10-11,14-15,22,29H,9,12-13H2,1-6H3
InChIKeyCCRRZALOYPNUJN-UHFFFAOYSA-N
XLogP6.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one (CID 146170305) is 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one is CC(C)(C)c1cc(C(c2ccccc2Br)N2CCCC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is CCRRZALOYPNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO2/c1-24(2,3)18-14-16(15-19(23(18)29)25(4,5)6)22(27-13-9-12-21(27)28)17-10-7-8-11-20(17)26/h7-8,10-11,14-15,22,29H,9,12-13H2,1-6H3.
What are the key properties of 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 458.44 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 146170305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).