5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one

C22H19ClF3N3O3 — CID 69108868

IUPAC5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
SMILESC/C=C1\CC(O)(C(F)(F)F)C(Nc2cccc3c(=O)n(C)ncc23)c2cc(Cl)c(O)cc21
InChIInChI=1S/C22H19ClF3N3O3/c1-3-11-9-21(32,22(24,25)26)19(14-7-16(23)18(30)8-13(11)14)28-17-6-4-5-12-15(17)10-27-29(2)20(12)31/h3-8,10,19,28,30,32H,9H2,1-2H3/b11-3+
InChIKeyYGWYOSUAATVMRP-QDEBKDIKSA-N
MW465.86 g/mol
LogP4.55
Rot. Bonds2

About 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one

5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one (PubChem CID 69108868) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
PubChem CID69108868
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
SMILESC/C=C1\CC(O)(C(F)(F)F)C(Nc2cccc3c(=O)n(C)ncc23)c2cc(Cl)c(O)cc21
InChIInChI=1S/C22H19ClF3N3O3/c1-3-11-9-21(32,22(24,25)26)19(14-7-16(23)18(30)8-13(11)14)28-17-6-4-5-12-15(17)10-27-29(2)20(12)31/h3-8,10,19,28,30,32H,9H2,1-2H3/b11-3+
InChIKeyYGWYOSUAATVMRP-QDEBKDIKSA-N
XLogP4.55
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(1R,2R)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 90940506
1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87498536
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87093045
4-[[2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one
CID 87540204
(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 69113174
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104
5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one
CID 11955686
5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 86600755
5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 68771874
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 66969440
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350

Frequently Asked Questions

What is the IUPAC name of 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one (CID 69108868) is 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one is C/C=C1\CC(O)(C(F)(F)F)C(Nc2cccc3c(=O)n(C)ncc23)c2cc(Cl)c(O)cc21.
What is the InChIKey of 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is YGWYOSUAATVMRP-QDEBKDIKSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-3-11-9-21(32,22(24,25)26)19(14-7-16(23)18(30)8-13(11)14)28-17-6-4-5-12-15(17)10-27-29(2)20(12)31/h3-8,10,19,28,30,32H,9H2,1-2H3/b11-3+.
What are the key properties of 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one?
5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 465.86 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4E)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 69108868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).