1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C36H24Cl2F6N4O4 — CID 161334451

IUPAC1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1nnc(Cl)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12.COc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/2C18H12ClF3N2O2/c1-26-17-13-6-5-11(9-14(13)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22;1-26-17-14-9-11(5-6-13(14)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22/h2*2-7,9H,8H2,1H3
InChIKeyVLVNOIMXESADOO-UHFFFAOYSA-N
MW761.51 g/mol
LogP9.47
Rot. Bonds8

About 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161334451) has the molecular formula C36H24Cl2F6N4O4 and a molecular weight of 761.51 g/mol. Its IUPAC name is 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID161334451
Molecular FormulaC36H24Cl2F6N4O4
Molecular Weight761.51 g/mol
Exact Mass760.11
IUPAC Name1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1nnc(Cl)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12.COc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/2C18H12ClF3N2O2/c1-26-17-13-6-5-11(9-14(13)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22;1-26-17-14-9-11(5-6-13(14)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22/h2*2-7,9H,8H2,1H3
InChIKeyVLVNOIMXESADOO-UHFFFAOYSA-N
XLogP9.47
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.51
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447239
4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447329
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58447209
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102949993
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 161334451) is 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is COc1nnc(Cl)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12.COc1nnc(Cl)c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VLVNOIMXESADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12ClF3N2O2/c1-26-17-13-6-5-11(9-14(13)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22;1-26-17-14-9-11(5-6-13(14)16(19)23-24-17)15(25)8-10-3-2-4-12(7-10)18(20,21)22/h2*2-7,9H,8H2,1H3.
What are the key properties of 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 761.51 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161334451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).