[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate

C24H17ClN2O3 — CID 155346393

IUPAC[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)c1)C1CC1
InChIInChI=1S/C24H17ClN2O3/c25-17-10-12-18(13-11-17)27-23(28)21-7-2-1-6-20(21)22(26-27)16-4-3-5-19(14-16)30-24(29)15-8-9-15/h1-7,10-15H,8-9H2
InChIKeyGTEDLLOMIIGBPJ-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.02
Rot. Bonds4

About [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate

[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate (PubChem CID 155346393) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
PubChem CID155346393
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(-c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)c1)C1CC1
InChIInChI=1S/C24H17ClN2O3/c25-17-10-12-18(13-11-17)27-23(28)21-7-2-1-6-20(21)22(26-27)16-4-3-5-19(14-16)30-24(29)15-8-9-15/h1-7,10-15H,8-9H2
InChIKeyGTEDLLOMIIGBPJ-UHFFFAOYSA-N
XLogP5.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.02
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-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate (CID 155346393) is [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate is O=C(Oc1cccc(-c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)c1)C1CC1.
What is the InChIKey of [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
The InChIKey is GTEDLLOMIIGBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-17-10-12-18(13-11-17)27-23(28)21-7-2-1-6-20(21)22(26-27)16-4-3-5-19(14-16)30-24(29)15-8-9-15/h1-7,10-15H,8-9H2.
What are the key properties of [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate?
[3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate has a molecular weight of 416.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)-4-oxophthalazin-1-yl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 155346393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).