2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde

C23H19ClN2O3 — CID 166004287

IUPAC2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde
SMILESO=Cc1cc(Oc2ccccc2)ccc1C1CCN(C(=O)c2ncccc2Cl)C1
InChIInChI=1S/C23H19ClN2O3/c24-21-7-4-11-25-22(21)23(28)26-12-10-16(14-26)20-9-8-19(13-17(20)15-27)29-18-5-2-1-3-6-18/h1-9,11,13,15-16H,10,12,14H2
InChIKeyCTOAQRYZGIXQES-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.97
Rot. Bonds5

About 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde

2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde (PubChem CID 166004287) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde.

Molecular Properties

Compound Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde
PubChem CID166004287
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde
SMILESO=Cc1cc(Oc2ccccc2)ccc1C1CCN(C(=O)c2ncccc2Cl)C1
InChIInChI=1S/C23H19ClN2O3/c24-21-7-4-11-25-22(21)23(28)26-12-10-16(14-26)20-9-8-19(13-17(20)15-27)29-18-5-2-1-3-6-18/h1-9,11,13,15-16H,10,12,14H2
InChIKeyCTOAQRYZGIXQES-UHFFFAOYSA-N
XLogP4.97
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.97
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

2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
CID 156814694
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid
CID 167695473
[4-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
CID 156815708
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
CID 156815571
3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
CID 175576204
2-[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 45207852
2-chloro-5-phenoxybenzaldehyde
CID 131420183
[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 96579127
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde?
The IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde (CID 166004287) is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde.
What is the SMILES notation for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde?
The canonical SMILES for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde is O=Cc1cc(Oc2ccccc2)ccc1C1CCN(C(=O)c2ncccc2Cl)C1.
What is the InChIKey of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde?
The InChIKey is CTOAQRYZGIXQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c24-21-7-4-11-25-22(21)23(28)26-12-10-16(14-26)20-9-8-19(13-17(20)15-27)29-18-5-2-1-3-6-18/h1-9,11,13,15-16H,10,12,14H2.
What are the key properties of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde?
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde has a molecular weight of 406.87 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde is sourced from PubChem (CID 166004287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).