4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde

C23H24ClN3O2 — CID 167414693

IUPAC4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
SMILESCCn1c(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)cnc1CN1CCCC1
InChIInChI=1S/C23H24ClN3O2/c1-2-27-21(14-25-23(27)15-26-11-3-4-12-26)17-6-9-20(10-7-17)29-22-13-19(24)8-5-18(22)16-28/h5-10,13-14,16H,2-4,11-12,15H2,1H3
InChIKeyUELLMPYBUYCCFY-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.42
Rot. Bonds7

About 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde

4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde (PubChem CID 167414693) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
PubChem CID167414693
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde
SMILESCCn1c(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)cnc1CN1CCCC1
InChIInChI=1S/C23H24ClN3O2/c1-2-27-21(14-25-23(27)15-26-11-3-4-12-26)17-6-9-20(10-7-17)29-22-13-19(24)8-5-18(22)16-28/h5-10,13-14,16H,2-4,11-12,15H2,1H3
InChIKeyUELLMPYBUYCCFY-UHFFFAOYSA-N
XLogP5.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.42
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-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The IUPAC name of 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde (CID 167414693) is 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The canonical SMILES for 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde is CCn1c(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)cnc1CN1CCCC1.
What is the InChIKey of 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
The InChIKey is UELLMPYBUYCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-27-21(14-25-23(27)15-26-11-3-4-12-26)17-6-9-20(10-7-17)29-22-13-19(24)8-5-18(22)16-28/h5-10,13-14,16H,2-4,11-12,15H2,1H3.
What are the key properties of 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde?
4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde has a molecular weight of 409.92 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[3-ethyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]benzaldehyde is sourced from PubChem (CID 167414693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).