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

C24H21FN2O3 — CID 156815136

IUPAC2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde
SMILESCc1ccc(C(=O)c2ccc(N3CCC(Oc4ncccc4F)C3)c(C=O)c2)cc1
InChIInChI=1S/C24H21FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,15,20H,10,12,14H2,1H3
InChIKeyLTVSWINZDPDFQE-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.23
Rot. Bonds6

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

2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde (PubChem CID 156815136) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde.

Molecular Properties

Compound Name2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde
PubChem CID156815136
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde
SMILESCc1ccc(C(=O)c2ccc(N3CCC(Oc4ncccc4F)C3)c(C=O)c2)cc1
InChIInChI=1S/C24H21FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,15,20H,10,12,14H2,1H3
InChIKeyLTVSWINZDPDFQE-UHFFFAOYSA-N
XLogP4.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.23
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 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde?
The IUPAC name of 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde (CID 156815136) is 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde.
What is the SMILES notation for 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde?
The canonical SMILES for 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde is Cc1ccc(C(=O)c2ccc(N3CCC(Oc4ncccc4F)C3)c(C=O)c2)cc1.
What is the InChIKey of 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde?
The InChIKey is LTVSWINZDPDFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,15,20H,10,12,14H2,1H3.
What are the key properties of 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde?
2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde has a molecular weight of 404.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-methylbenzoyl)benzaldehyde is sourced from PubChem (CID 156815136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).