3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde

C20H20BrNO4 — CID 171833383

IUPAC3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCC(C=O)(COc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H20BrNO4/c1-25-17-6-2-15(3-7-17)19(24)22-11-10-20(12-22,13-23)14-26-18-8-4-16(21)5-9-18/h2-9,13H,10-12,14H2,1H3
InChIKeyRRQDSTFRKMDYGC-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.57
Rot. Bonds6

About 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde

3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde (PubChem CID 171833383) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde
PubChem CID171833383
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCC(C=O)(COc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H20BrNO4/c1-25-17-6-2-15(3-7-17)19(24)22-11-10-20(12-22,13-23)14-26-18-8-4-16(21)5-9-18/h2-9,13H,10-12,14H2,1H3
InChIKeyRRQDSTFRKMDYGC-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.57
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

[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087327
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322219
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde (CID 171833383) is 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde is COc1ccc(C(=O)N2CCC(C=O)(COc3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde?
The InChIKey is RRQDSTFRKMDYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-25-17-6-2-15(3-7-17)19(24)22-11-10-20(12-22,13-23)14-26-18-8-4-16(21)5-9-18/h2-9,13H,10-12,14H2,1H3.
What are the key properties of 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde?
3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde has a molecular weight of 418.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 171833383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).