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

C25H32ClNO2 — CID 146170313

IUPAC1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32ClNO2/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)22(27-13-7-8-21(27)28)16-9-11-18(26)12-10-16/h9-12,14-15,22,29H,7-8,13H2,1-6H3
InChIKeyNXGKENRHKYKNGL-UHFFFAOYSA-N
MW413.99 g/mol
LogP6.35
Rot. Bonds3

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

1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 146170313) has the molecular formula C25H32ClNO2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
PubChem CID146170313
Molecular FormulaC25H32ClNO2
Molecular Weight413.99 g/mol
Exact Mass413.21
IUPAC Name1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32ClNO2/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)22(27-13-7-8-21(27)28)16-9-11-18(26)12-10-16/h9-12,14-15,22,29H,7-8,13H2,1-6H3
InChIKeyNXGKENRHKYKNGL-UHFFFAOYSA-N
XLogP6.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-Chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pyrrolidin-2-one
CID 137661615
2-[(4-Chlorophenyl)-pyrrolidin-1-ylmethyl]-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 171344206
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-piperidin-1-ylmethyl]phenol
CID 2129967
2,6-Bis(tert-butyl)-4-[(4-chlorophenyl)(4-methylpiperazinyl)methyl]phenol
CID 4169915
2,6-Bis(tert-butyl)-4-[(4-chlorophenyl)morpholin-4-ylmethyl]phenol
CID 4428114
1-[(3-Tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 146169228
1-[(2-Bromophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 146170305
3-[(4-Chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146170315
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108690726
(R)-4-(p-chlorobenzoyl)-3-hydroxy-5-(p-hydroxyphenyl)-1-isobutyl-3-pyrrolin-2-one
CID 1071599
4-(4-chlorobenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-isobutyl-1H-pyrrol-2(5H)-one
CID 5768513
4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 10200201

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one (CID 146170313) is 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one is CC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NXGKENRHKYKNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO2/c1-24(2,3)19-14-17(15-20(23(19)29)25(4,5)6)22(27-13-7-8-21(27)28)16-9-11-18(26)12-10-16/h9-12,14-15,22,29H,7-8,13H2,1-6H3.
What are the key properties of 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one?
1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 413.99 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 146170313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).