2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone

C33H33NO3 — CID 149450450

IUPAC2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone
SMILESCOc1ccc(CN2C(Cc3ccc(-c4ccccc4)cc3)CC(CC(=O)c3ccccc3)C2O)cc1
InChIInChI=1S/C33H33NO3/c1-37-31-18-14-25(15-19-31)23-34-30(20-24-12-16-27(17-13-24)26-8-4-2-5-9-26)21-29(33(34)36)22-32(35)28-10-6-3-7-11-28/h2-19,29-30,33,36H,20-23H2,1H3
InChIKeyYXNMAZWPPLFZNA-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.39
Rot. Bonds9

About 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone

2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone (PubChem CID 149450450) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone
PubChem CID149450450
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone
SMILESCOc1ccc(CN2C(Cc3ccc(-c4ccccc4)cc3)CC(CC(=O)c3ccccc3)C2O)cc1
InChIInChI=1S/C33H33NO3/c1-37-31-18-14-25(15-19-31)23-34-30(20-24-12-16-27(17-13-24)26-8-4-2-5-9-26)21-29(33(34)36)22-32(35)28-10-6-3-7-11-28/h2-19,29-30,33,36H,20-23H2,1H3
InChIKeyYXNMAZWPPLFZNA-UHFFFAOYSA-N
XLogP6.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110393885
(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
CID 100939657
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride
CID 72722538
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
2-[2-(4-methoxyphenyl)-5,5-dimethylcyclopent-2-en-1-yl]-1-phenylethanone
CID 102147695
12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 156565462
2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
CID 91098288
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone?
The IUPAC name of 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone (CID 149450450) is 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone is COc1ccc(CN2C(Cc3ccc(-c4ccccc4)cc3)CC(CC(=O)c3ccccc3)C2O)cc1.
What is the InChIKey of 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone?
The InChIKey is YXNMAZWPPLFZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/c1-37-31-18-14-25(15-19-31)23-34-30(20-24-12-16-27(17-13-24)26-8-4-2-5-9-26)21-29(33(34)36)22-32(35)28-10-6-3-7-11-28/h2-19,29-30,33,36H,20-23H2,1H3.
What are the key properties of 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone?
2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone has a molecular weight of 491.63 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone is sourced from PubChem (CID 149450450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).