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

C24H16F2N2O3 — CID 155346370

IUPAC[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CC1
InChIInChI=1S/C24H16F2N2O3/c25-16-10-11-21(20(26)13-16)28-23(29)19-7-2-1-6-18(19)22(27-28)15-4-3-5-17(12-15)31-24(30)14-8-9-14/h1-7,10-14H,8-9H2
InChIKeyWTCJDAWTUNMHFT-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.65
Rot. Bonds4

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

[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate (PubChem CID 155346370) has the molecular formula C24H16F2N2O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
PubChem CID155346370
Molecular FormulaC24H16F2N2O3
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CC1
InChIInChI=1S/C24H16F2N2O3/c25-16-10-11-21(20(26)13-16)28-23(29)19-7-2-1-6-18(19)22(27-28)15-4-3-5-17(12-15)31-24(30)14-8-9-14/h1-7,10-14H,8-9H2
InChIKeyWTCJDAWTUNMHFT-UHFFFAOYSA-N
XLogP4.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.65
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] cyclopropanecarboxylate?
The IUPAC name of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate (CID 155346370) is [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate is O=C(Oc1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)c1)C1CC1.
What is the InChIKey of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
The InChIKey is WTCJDAWTUNMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O3/c25-16-10-11-21(20(26)13-16)28-23(29)19-7-2-1-6-18(19)22(27-28)15-4-3-5-17(12-15)31-24(30)14-8-9-14/h1-7,10-14H,8-9H2.
What are the key properties of [3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate has a molecular weight of 418.40 g/mol, XLogP of 4.65, 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] cyclopropanecarboxylate is sourced from PubChem (CID 155346370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).