4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one

C23H18ClF3N4O2 — CID 170316864

IUPAC4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2=CCC(C(F)(F)F)CC2)c2ccccc12.O=c1[nH]nc(Cl)c2ccccc12
InChIInChI=1S/C15H13F3N2O.C8H5ClN2O/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13;9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-5,10H,6-8H2,(H,20,21);1-4H,(H,11,12)
InChIKeyBCEDTYKGIKREIG-UHFFFAOYSA-N
MW474.87 g/mol
LogP5.25
Rot. Bonds1

About 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one

4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one (PubChem CID 170316864) has the molecular formula C23H18ClF3N4O2 and a molecular weight of 474.87 g/mol. Its IUPAC name is 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one
PubChem CID170316864
Molecular FormulaC23H18ClF3N4O2
Molecular Weight474.87 g/mol
Exact Mass474.11
IUPAC Name4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2=CCC(C(F)(F)F)CC2)c2ccccc12.O=c1[nH]nc(Cl)c2ccccc12
InChIInChI=1S/C15H13F3N2O.C8H5ClN2O/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13;9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-5,10H,6-8H2,(H,20,21);1-4H,(H,11,12)
InChIKeyBCEDTYKGIKREIG-UHFFFAOYSA-N
XLogP5.25
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorobenzyl)phthalazin-1(2H)-one
CID 104452
4-Phenyl-1-(2H)-phthalazinone
CID 219150
4-Benzyl-1(2H)-phthalazinone
CID 616651
4-chlorophthalazin-1(2H)-one
CID 2775142
4-(4-Fluorophenyl)-1,2-dihydrophthalazin-1-one
CID 722258
4-oxo-N'-(4-propan-2-ylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 4848584
4-(2-chlorobenzyl)phthalazin-1(2H)-one
CID 15959081
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
CID 118715783
4-[(2-methylphenyl)methyl]-2H-phthalazin-1-one
CID 70806946
4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
CID 82371100
4-(4-ethylphenyl)phthalazin-1(2H)-one
CID 745830
4-(4-Chlorophenyl)phthalazin-1-ol
CID 689084

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one (CID 170316864) is 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one is O=c1[nH]nc(C2=CCC(C(F)(F)F)CC2)c2ccccc12.O=c1[nH]nc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one?
The InChIKey is BCEDTYKGIKREIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O.C8H5ClN2O/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13;9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-5,10H,6-8H2,(H,20,21);1-4H,(H,11,12).
What are the key properties of 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one?
4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one has a molecular weight of 474.87 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2H-phthalazin-1-one;4-[4-(trifluoromethyl)cyclohexen-1-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 170316864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).