[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate

C26H20F2N2O3 — CID 175551210

IUPAC[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCCC1
InChIInChI=1S/C26H20F2N2O3/c27-18-12-13-23(22(28)15-18)30-25(31)21-11-4-3-10-20(21)24(29-30)17-8-5-9-19(14-17)33-26(32)16-6-1-2-7-16/h3-5,8-16H,1-2,6-7H2
InChIKeyQQKWIOHKKUMDLR-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.43
Rot. Bonds4

About [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate

[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate (PubChem CID 175551210) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate
PubChem CID175551210
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCCC1
InChIInChI=1S/C26H20F2N2O3/c27-18-12-13-23(22(28)15-18)30-25(31)21-11-4-3-10-20(21)24(29-30)17-8-5-9-19(14-17)33-26(32)16-6-1-2-7-16/h3-5,8-16H,1-2,6-7H2
InChIKeyQQKWIOHKKUMDLR-UHFFFAOYSA-N
XLogP5.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.43
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 [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate?
The IUPAC name of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate (CID 175551210) is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate.
What is the SMILES notation for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate?
The canonical SMILES for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate is O=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCCC1.
What is the InChIKey of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate?
The InChIKey is QQKWIOHKKUMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c27-18-12-13-23(22(28)15-18)30-25(31)21-11-4-3-10-20(21)24(29-30)17-8-5-9-19(14-17)33-26(32)16-6-1-2-7-16/h3-5,8-16H,1-2,6-7H2.
What are the key properties of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate?
[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate has a molecular weight of 446.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopentanecarboxylate is sourced from PubChem (CID 175551210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).