3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde

C20H21NO4 — CID 122142329

IUPAC3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO4/c1-24-18-8-7-15(13-22)11-19(18)25-14-16-9-10-21(12-16)20(23)17-5-3-2-4-6-17/h2-8,11,13,16H,9-10,12,14H2,1H3
InChIKeyZMIZZOLFMGIWLT-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.05
Rot. Bonds6

About 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde

3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde (PubChem CID 122142329) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
PubChem CID122142329
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO4/c1-24-18-8-7-15(13-22)11-19(18)25-14-16-9-10-21(12-16)20(23)17-5-3-2-4-6-17/h2-8,11,13,16H,9-10,12,14H2,1H3
InChIKeyZMIZZOLFMGIWLT-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde (CID 122142329) is 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1OCC1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde?
The InChIKey is ZMIZZOLFMGIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18-8-7-15(13-22)11-19(18)25-14-16-9-10-21(12-16)20(23)17-5-3-2-4-6-17/h2-8,11,13,16H,9-10,12,14H2,1H3.
What are the key properties of 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde?
3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde has a molecular weight of 339.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 122142329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).