[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate

C24H19ClF2N2O4 — CID 150180162

IUPAC[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate
SMILESCC(c1ccc(OCC(F)F)c(Cl)c1)N1Cc2ccc(OC(=O)c3ccncc3)cc2C1=O
InChIInChI=1S/C24H19ClF2N2O4/c1-14(16-3-5-21(20(25)10-16)32-13-22(26)27)29-12-17-2-4-18(11-19(17)23(29)30)33-24(31)15-6-8-28-9-7-15/h2-11,14,22H,12-13H2,1H3
InChIKeyFLGAVCYJMHYZDZ-UHFFFAOYSA-N
MW472.88 g/mol
LogP5.32
Rot. Bonds7

About [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate

[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate (PubChem CID 150180162) has the molecular formula C24H19ClF2N2O4 and a molecular weight of 472.88 g/mol. Its IUPAC name is [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate
PubChem CID150180162
Molecular FormulaC24H19ClF2N2O4
Molecular Weight472.88 g/mol
Exact Mass472.10
IUPAC Name[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate
SMILESCC(c1ccc(OCC(F)F)c(Cl)c1)N1Cc2ccc(OC(=O)c3ccncc3)cc2C1=O
InChIInChI=1S/C24H19ClF2N2O4/c1-14(16-3-5-21(20(25)10-16)32-13-22(26)27)29-12-17-2-4-18(11-19(17)23(29)30)33-24(31)15-6-8-28-9-7-15/h2-11,14,22H,12-13H2,1H3
InChIKeyFLGAVCYJMHYZDZ-UHFFFAOYSA-N
XLogP5.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.88
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate?
The IUPAC name of [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate (CID 150180162) is [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate?
The canonical SMILES for [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate is CC(c1ccc(OCC(F)F)c(Cl)c1)N1Cc2ccc(OC(=O)c3ccncc3)cc2C1=O.
What is the InChIKey of [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate?
The InChIKey is FLGAVCYJMHYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4/c1-14(16-3-5-21(20(25)10-16)32-13-22(26)27)29-12-17-2-4-18(11-19(17)23(29)30)33-24(31)15-6-8-28-9-7-15/h2-11,14,22H,12-13H2,1H3.
What are the key properties of [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate?
[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate has a molecular weight of 472.88 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate is sourced from PubChem (CID 150180162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).