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

C25H23ClN2O3 — CID 156814694

IUPAC2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
SMILESCCc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(C=O)c1
InChIInChI=1S/C25H23ClN2O3/c1-2-17-6-3-4-8-23(17)31-20-9-10-21(19(14-20)16-29)18-11-13-28(15-18)25(30)24-22(26)7-5-12-27-24/h3-10,12,14,16,18H,2,11,13,15H2,1H3
InChIKeyRMYXSUWQNZSSHT-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.53
Rot. Bonds6

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

2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde (PubChem CID 156814694) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde.

Molecular Properties

Compound Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
PubChem CID156814694
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
SMILESCCc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(C=O)c1
InChIInChI=1S/C25H23ClN2O3/c1-2-17-6-3-4-8-23(17)31-20-9-10-21(19(14-20)16-29)18-11-13-28(15-18)25(30)24-22(26)7-5-12-27-24/h3-10,12,14,16,18H,2,11,13,15H2,1H3
InChIKeyRMYXSUWQNZSSHT-UHFFFAOYSA-N
XLogP5.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.53
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-phenoxybenzaldehyde
CID 166004287
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
2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156814634
(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
CID 156815571
3-chloropyridine;5-(2-ethylphenoxy)-2-(1-formylpyrrolidin-3-yl)benzamide
CID 175576170
[4-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
CID 156815708
2-chloro-4-[1-(3-ethylpyridine-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 163931755
CID 167637456
CID 167637456
[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
CID 175576212
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
CID 175576204
2-[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 45207852

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde?
The IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde (CID 156814694) is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde.
What is the SMILES notation for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde?
The canonical SMILES for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde is CCc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(C=O)c1.
What is the InChIKey of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde?
The InChIKey is RMYXSUWQNZSSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-2-17-6-3-4-8-23(17)31-20-9-10-21(19(14-20)16-29)18-11-13-28(15-18)25(30)24-22(26)7-5-12-27-24/h3-10,12,14,16,18H,2,11,13,15H2,1H3.
What are the key properties of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde?
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde has a molecular weight of 434.92 g/mol, XLogP of 5.53, 6 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-(2-ethylphenoxy)benzaldehyde is sourced from PubChem (CID 156814694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).