4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde

C24H19ClFNO3 — CID 118454142

IUPAC4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(Cl)c(F)c2)c(CN2CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C24H19ClFNO3/c25-21-8-7-20(12-22(21)26)30-23-9-6-16(15-28)10-19(23)14-27-13-18(11-24(27)29)17-4-2-1-3-5-17/h1-10,12,15,18H,11,13-14H2
InChIKeyPVEOPGLRXLOHHB-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.60
Rot. Bonds6

About 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde

4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde (PubChem CID 118454142) has the molecular formula C24H19ClFNO3 and a molecular weight of 423.87 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde
PubChem CID118454142
Molecular FormulaC24H19ClFNO3
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(Cl)c(F)c2)c(CN2CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C24H19ClFNO3/c25-21-8-7-20(12-22(21)26)30-23-9-6-16(15-28)10-19(23)14-27-13-18(11-24(27)29)17-4-2-1-3-5-17/h1-10,12,15,18H,11,13-14H2
InChIKeyPVEOPGLRXLOHHB-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde (CID 118454142) is 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde is O=Cc1ccc(Oc2ccc(Cl)c(F)c2)c(CN2CC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde?
The InChIKey is PVEOPGLRXLOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO3/c25-21-8-7-20(12-22(21)26)30-23-9-6-16(15-28)10-19(23)14-27-13-18(11-24(27)29)17-4-2-1-3-5-17/h1-10,12,15,18H,11,13-14H2.
What are the key properties of 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde?
4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde has a molecular weight of 423.87 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenoxy)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 118454142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).