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

C25H18F2N2O3 — CID 155346153

IUPAC[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCC1
InChIInChI=1S/C25H18F2N2O3/c26-17-11-12-22(21(27)14-17)29-24(30)20-10-2-1-9-19(20)23(28-29)16-7-4-8-18(13-16)32-25(31)15-5-3-6-15/h1-2,4,7-15H,3,5-6H2
InChIKeyAQTGRHKXADNTSO-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.04
Rot. Bonds4

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

[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate (PubChem CID 155346153) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate
PubChem CID155346153
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCC1
InChIInChI=1S/C25H18F2N2O3/c26-17-11-12-22(21(27)14-17)29-24(30)20-10-2-1-9-19(20)23(28-29)16-7-4-8-18(13-16)32-25(31)15-5-3-6-15/h1-2,4,7-15H,3,5-6H2
InChIKeyAQTGRHKXADNTSO-UHFFFAOYSA-N
XLogP5.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.04
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] cyclobutanecarboxylate?
The IUPAC name of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate (CID 155346153) is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate.
What is the SMILES notation for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate?
The canonical SMILES for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate is O=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CCC1.
What is the InChIKey of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate?
The InChIKey is AQTGRHKXADNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c26-17-11-12-22(21(27)14-17)29-24(30)20-10-2-1-9-19(20)23(28-29)16-7-4-8-18(13-16)32-25(31)15-5-3-6-15/h1-2,4,7-15H,3,5-6H2.
What are the key properties of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate?
[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclobutanecarboxylate has a molecular weight of 432.43 g/mol, XLogP of 5.04, 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] cyclobutanecarboxylate is sourced from PubChem (CID 155346153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).