4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one

C25H20F2N4O3 — CID 139531371

IUPAC4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESO=C1C(Nc2ccc(OC(F)F)cc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20F2N4O3/c26-25(27)34-18-11-7-16(8-12-18)28-21-13-14-31(24(21)33)17-9-5-15(6-10-17)22-19-3-1-2-4-20(19)23(32)30-29-22/h1-12,21,25,28H,13-14H2,(H,30,32)
InChIKeySBMUMSMPESKHJY-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.41
Rot. Bonds6

About 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one

4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (PubChem CID 139531371) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
PubChem CID139531371
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESO=C1C(Nc2ccc(OC(F)F)cc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20F2N4O3/c26-25(27)34-18-11-7-16(8-12-18)28-21-13-14-31(24(21)33)17-9-5-15(6-10-17)22-19-3-1-2-4-20(19)23(32)30-29-22/h1-12,21,25,28H,13-14H2,(H,30,32)
InChIKeySBMUMSMPESKHJY-UHFFFAOYSA-N
XLogP4.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one (CID 139531371) is 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is O=C1C(Nc2ccc(OC(F)F)cc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
The InChIKey is SBMUMSMPESKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c26-25(27)34-18-11-7-16(8-12-18)28-21-13-14-31(24(21)33)17-9-5-15(6-10-17)22-19-3-1-2-4-20(19)23(32)30-29-22/h1-12,21,25,28H,13-14H2,(H,30,32).
What are the key properties of 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one?
4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one has a molecular weight of 462.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 139531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).