1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

C23H29NO5 — CID 98445782

IUPAC1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C[C@H](O)COc2ccc(C(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H29NO5/c1-16(25)17-6-8-19(9-7-17)29-15-18(26)14-24-12-4-5-22(24)21-11-10-20(27-2)13-23(21)28-3/h6-11,13,18,22,26H,4-5,12,14-15H2,1-3H3/t18-,22-/m0/s1
InChIKeyDLJXCYRZVGAWOD-AVRDEDQJSA-N
MW399.49 g/mol
LogP3.48
Rot. Bonds9

About 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 98445782) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID98445782
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C[C@H](O)COc2ccc(C(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H29NO5/c1-16(25)17-6-8-19(9-7-17)29-15-18(26)14-24-12-4-5-22(24)21-11-10-20(27-2)13-23(21)28-3/h6-11,13,18,22,26H,4-5,12,14-15H2,1-3H3/t18-,22-/m0/s1
InChIKeyDLJXCYRZVGAWOD-AVRDEDQJSA-N
XLogP3.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone
CID 26546462
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
CID 124789121
(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
CID 93240301
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51725440
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 98445782) is 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is COc1ccc([C@@H]2CCCN2C[C@H](O)COc2ccc(C(C)=O)cc2)c(OC)c1.
What is the InChIKey of 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is DLJXCYRZVGAWOD-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(25)17-6-8-19(9-7-17)29-15-18(26)14-24-12-4-5-22(24)21-11-10-20(27-2)13-23(21)28-3/h6-11,13,18,22,26H,4-5,12,14-15H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 98445782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).