4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one

C31H21F6N3O3 — CID 90714125

IUPAC4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cccc(-n3c(O)c4c(c3O)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC4)c2)c2ccccc12
InChIInChI=1S/C31H21F6N3O3/c32-30(33,34)18-13-17(14-19(15-18)31(35,36)37)21-9-4-10-24-26(21)29(43)40(28(24)42)20-6-3-5-16(11-20)12-25-22-7-1-2-8-23(22)27(41)39-38-25/h1-9,11,13-15,21,42-43H,10,12H2,(H,39,41)
InChIKeyJZZAWJDCNPMSJX-UHFFFAOYSA-N
MW597.52 g/mol
LogP7.00
Rot. Bonds4

About 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90714125) has the molecular formula C31H21F6N3O3 and a molecular weight of 597.52 g/mol. Its IUPAC name is 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID90714125
Molecular FormulaC31H21F6N3O3
Molecular Weight597.52 g/mol
Exact Mass597.15
IUPAC Name4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cccc(-n3c(O)c4c(c3O)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC4)c2)c2ccccc12
InChIInChI=1S/C31H21F6N3O3/c32-30(33,34)18-13-17(14-19(15-18)31(35,36)37)21-9-4-10-24-26(21)29(43)40(28(24)42)20-6-3-5-16(11-20)12-25-22-7-1-2-8-23(22)27(41)39-38-25/h1-9,11,13-15,21,42-43H,10,12H2,(H,39,41)
InChIKeyJZZAWJDCNPMSJX-UHFFFAOYSA-N
XLogP7.00
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(E)-1-[2-hydroxy-1-(3-methylphenyl)indol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 136199899
3-[[(E)-1-[2-hydroxy-1-(3-methylphenyl)indol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 136199905
4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 136199916
3-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 136199917
1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-3-methylpyrrolidine-2,5-dione
CID 90763281
4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 90815331
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90826898
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90829914
4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90879100
1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-3-phenylpyrrolidine-2,5-dione
CID 90927523
3-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-3-aza-bicyclo[3.1.0]hexane-2,4-dione
CID 90987340
4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 91038758

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 90714125) is 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2cccc(-n3c(O)c4c(c3O)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC4)c2)c2ccccc12.
What is the InChIKey of 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is JZZAWJDCNPMSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3O3/c32-30(33,34)18-13-17(14-19(15-18)31(35,36)37)21-9-4-10-24-26(21)29(43)40(28(24)42)20-6-3-5-16(11-20)12-25-22-7-1-2-8-23(22)27(41)39-38-25/h1-9,11,13-15,21,42-43H,10,12H2,(H,39,41).
What are the key properties of 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 597.52 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90714125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).