5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde

C23H18F2N2O3 — CID 156814936

IUPAC5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C23H18F2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,14,19H,9,11,13H2
InChIKeyMWDRURJZMJZBLU-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.06
Rot. Bonds6

About 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde

5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde (PubChem CID 156814936) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
PubChem CID156814936
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C23H18F2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,14,19H,9,11,13H2
InChIKeyMWDRURJZMJZBLU-UHFFFAOYSA-N
XLogP4.06
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.06
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 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde (CID 156814936) is 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde is O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1.
What is the InChIKey of 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?
The InChIKey is MWDRURJZMJZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,14,19H,9,11,13H2.
What are the key properties of 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?
5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde has a molecular weight of 408.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 156814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).