1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one

C21H24ClNO2 — CID 146169228

IUPAC1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)ccc1O
InChIInChI=1S/C21H24ClNO2/c1-21(2,3)17-13-15(8-11-18(17)24)20(23-12-4-5-19(23)25)14-6-9-16(22)10-7-14/h6-11,13,20,24H,4-5,12H2,1-3H3
InChIKeyUMXKBHDUPVYZDF-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.05
Rot. Bonds3

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

1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one (PubChem CID 146169228) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one
PubChem CID146169228
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)ccc1O
InChIInChI=1S/C21H24ClNO2/c1-21(2,3)17-13-15(8-11-18(17)24)20(23-12-4-5-19(23)25)14-6-9-16(22)10-7-14/h6-11,13,20,24H,4-5,12H2,1-3H3
InChIKeyUMXKBHDUPVYZDF-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207310
1-[(4-Chlorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207377
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207477
(3R)-1-[(4-chlorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207493
(3S)-1-[(4-chlorophenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207556
(3R)-1-[(4-chlorophenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207588
1-[(2-Chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pyrrolidin-2-one
CID 137658327
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
1-[(4-chlorophenyl)methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207275
(3R)-1-[(4-chlorophenyl)methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207284

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one (CID 146169228) is 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one is CC(C)(C)c1cc(C(c2ccc(Cl)cc2)N2CCCC2=O)ccc1O.
What is the InChIKey of 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is UMXKBHDUPVYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-21(2,3)17-13-15(8-11-18(17)24)20(23-12-4-5-19(23)25)14-6-9-16(22)10-7-14/h6-11,13,20,24H,4-5,12H2,1-3H3.
What are the key properties of 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one?
1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 357.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-4-hydroxyphenyl)-(4-chlorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 146169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).