2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde

C21H23NO5 — CID 9009568

IUPAC2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccccc2C=O)c1
InChIInChI=1S/C21H23NO5/c1-25-16-9-10-20(26-2)17(12-16)18-7-5-11-22(18)21(24)14-27-19-8-4-3-6-15(19)13-23/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3/t18-/m0/s1
InChIKeyFFWGSIIKJUNFSS-SFHVURJKSA-N
MW369.42 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde

2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 9009568) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID9009568
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccccc2C=O)c1
InChIInChI=1S/C21H23NO5/c1-25-16-9-10-20(26-2)17(12-16)18-7-5-11-22(18)21(24)14-27-19-8-4-3-6-15(19)13-23/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3/t18-/m0/s1
InChIKeyFFWGSIIKJUNFSS-SFHVURJKSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 136522860
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 9194213
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-methylsulfanylbenzoate
CID 8840927
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 42026214
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde (CID 9009568) is 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde is COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccccc2C=O)c1.
What is the InChIKey of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is FFWGSIIKJUNFSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-16-9-10-20(26-2)17(12-16)18-7-5-11-22(18)21(24)14-27-19-8-4-3-6-15(19)13-23/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 369.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 9009568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).