4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde

C25H22ClN3O2 — CID 167414721

IUPAC4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde
SMILESO=Cc1ccc(Cl)cc1Oc1ccc(-c2cnc3c(CN4CCCC4)cccn23)cc1
InChIInChI=1S/C25H22ClN3O2/c26-21-8-5-20(17-30)24(14-21)31-22-9-6-18(7-10-22)23-15-27-25-19(4-3-13-29(23)25)16-28-11-1-2-12-28/h3-10,13-15,17H,1-2,11-12,16H2
InChIKeyIFBNLPIBXBSLQP-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.86
Rot. Bonds6

About 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde

4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde (PubChem CID 167414721) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde
PubChem CID167414721
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde
SMILESO=Cc1ccc(Cl)cc1Oc1ccc(-c2cnc3c(CN4CCCC4)cccn23)cc1
InChIInChI=1S/C25H22ClN3O2/c26-21-8-5-20(17-30)24(14-21)31-22-9-6-18(7-10-22)23-15-27-25-19(4-3-13-29(23)25)16-28-11-1-2-12-28/h3-10,13-15,17H,1-2,11-12,16H2
InChIKeyIFBNLPIBXBSLQP-UHFFFAOYSA-N
XLogP5.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde?
The IUPAC name of 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde (CID 167414721) is 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde?
The canonical SMILES for 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde is O=Cc1ccc(Cl)cc1Oc1ccc(-c2cnc3c(CN4CCCC4)cccn23)cc1.
What is the InChIKey of 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde?
The InChIKey is IFBNLPIBXBSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-21-8-5-20(17-30)24(14-21)31-22-9-6-18(7-10-22)23-15-27-25-19(4-3-13-29(23)25)16-28-11-1-2-12-28/h3-10,13-15,17H,1-2,11-12,16H2.
What are the key properties of 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde?
4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde has a molecular weight of 431.92 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]benzaldehyde is sourced from PubChem (CID 167414721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).