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

C24H18F2N2O3 — CID 175551194

IUPACphenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)Oc1ccccc1)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H18F2N2O3/c1-24(2,23(30)31-16-8-4-3-5-9-16)21-17-10-6-7-11-18(17)22(29)28(27-21)20-13-12-15(25)14-19(20)26/h3-14H,1-2H3
InChIKeyROCQHSFQWVPUAM-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.55
Rot. Bonds4

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

phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate (PubChem CID 175551194) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namephenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate
PubChem CID175551194
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Namephenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)Oc1ccccc1)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H18F2N2O3/c1-24(2,23(30)31-16-8-4-3-5-9-16)21-17-10-6-7-11-18(17)22(29)28(27-21)20-13-12-15(25)14-19(20)26/h3-14H,1-2H3
InChIKeyROCQHSFQWVPUAM-UHFFFAOYSA-N
XLogP4.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.55
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 phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate?
The IUPAC name of phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate (CID 175551194) is phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate?
The canonical SMILES for phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate is CC(C)(C(=O)Oc1ccccc1)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate?
The InChIKey is ROCQHSFQWVPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c1-24(2,23(30)31-16-8-4-3-5-9-16)21-17-10-6-7-11-18(17)22(29)28(27-21)20-13-12-15(25)14-19(20)26/h3-14H,1-2H3.
What are the key properties of phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate?
phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate has a molecular weight of 420.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 175551194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).