3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde

C29H27ClN2O2 — CID 24955159

IUPAC3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C=O)c4)cc3c2OCCC2CCN2)c1
InChIInChI=1S/C29H27ClN2O2/c1-18-10-19(2)12-22(11-18)26-16-32-28-15-27(30)24(21-5-3-4-20(13-21)17-33)14-25(28)29(26)34-9-7-23-6-8-31-23/h3-5,10-17,23,31H,6-9H2,1-2H3
InChIKeyPXWVTFZZPCDSGM-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.78
Rot. Bonds7

About 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde

3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde (PubChem CID 24955159) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde
PubChem CID24955159
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Name3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C=O)c4)cc3c2OCCC2CCN2)c1
InChIInChI=1S/C29H27ClN2O2/c1-18-10-19(2)12-22(11-18)26-16-32-28-15-27(30)24(21-5-3-4-20(13-21)17-33)14-25(28)29(26)34-9-7-23-6-8-31-23/h3-5,10-17,23,31H,6-9H2,1-2H3
InChIKeyPXWVTFZZPCDSGM-UHFFFAOYSA-N
XLogP6.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde?
The IUPAC name of 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde (CID 24955159) is 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde.
What is the SMILES notation for 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde?
The canonical SMILES for 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C=O)c4)cc3c2OCCC2CCN2)c1.
What is the InChIKey of 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde?
The InChIKey is PXWVTFZZPCDSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c1-18-10-19(2)12-22(11-18)26-16-32-28-15-27(30)24(21-5-3-4-20(13-21)17-33)14-25(28)29(26)34-9-7-23-6-8-31-23/h3-5,10-17,23,31H,6-9H2,1-2H3.
What are the key properties of 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde?
3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde has a molecular weight of 471.00 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde is sourced from PubChem (CID 24955159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).