1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C24H31NO4 — CID 9194213

IUPAC1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C24H31NO4/c1-16(2)19-10-8-17(3)13-23(19)29-15-24(26)25-12-6-7-21(25)20-14-18(27-4)9-11-22(20)28-5/h8-11,13-14,16,21H,6-7,12,15H2,1-5H3/t21-/m1/s1
InChIKeyOYCHYMGYKNUQSQ-OAQYLSRUSA-N
MW397.52 g/mol
LogP4.88
Rot. Bonds7

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 9194213) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID9194213
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C24H31NO4/c1-16(2)19-10-8-17(3)13-23(19)29-15-24(26)25-12-6-7-21(25)20-14-18(27-4)9-11-22(20)28-5/h8-11,13-14,16,21H,6-7,12,15H2,1-5H3/t21-/m1/s1
InChIKeyOYCHYMGYKNUQSQ-OAQYLSRUSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492463
2-(2,4-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42919830
2-(2,5-dimethoxyphenyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 60562617
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 9194213) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is OYCHYMGYKNUQSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31NO4/c1-16(2)19-10-8-17(3)13-23(19)29-15-24(26)25-12-6-7-21(25)20-14-18(27-4)9-11-22(20)28-5/h8-11,13-14,16,21H,6-7,12,15H2,1-5H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 397.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 9194213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).