5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one

C22H20ClF3N2O3 — CID 86600755

IUPAC5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)cc(O)c21
InChIInChI=1S/C22H20ClF3N2O3/c1-20(2)10-21(31,22(24,25)26)19(13-8-11(23)9-16(29)18(13)20)28-15-5-3-4-14-12(15)6-7-17(30)27-14/h3-9,19,28-29,31H,10H2,1-2H3,(H,27,30)
InChIKeyTUHAHAHTYCRNDH-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.01
Rot. Bonds2

About 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one

5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one (PubChem CID 86600755) has the molecular formula C22H20ClF3N2O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
PubChem CID86600755
Molecular FormulaC22H20ClF3N2O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)cc(O)c21
InChIInChI=1S/C22H20ClF3N2O3/c1-20(2)10-21(31,22(24,25)26)19(13-8-11(23)9-16(29)18(13)20)28-15-5-3-4-14-12(15)6-7-17(30)27-14/h3-9,19,28-29,31H,10H2,1-2H3,(H,27,30)
InChIKeyTUHAHAHTYCRNDH-UHFFFAOYSA-N
XLogP5.01
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

5-[[6-chloro-2,5-dihydroxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87092819
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-[[(2R,4R)-7-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538093
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
5-[[(1R,2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969076
5-[[(2R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538016
5-[[(1R,2R)-7-chloro-4-ethylidene-2,6-dihydroxy-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 90940506
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973209
5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973193
5-[[6-chloro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 68681707
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87093045
5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973200

Frequently Asked Questions

What is the IUPAC name of 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one (CID 86600755) is 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one is CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)cc(O)c21.
What is the InChIKey of 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one?
The InChIKey is TUHAHAHTYCRNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3/c1-20(2)10-21(31,22(24,25)26)19(13-8-11(23)9-16(29)18(13)20)28-15-5-3-4-14-12(15)6-7-17(30)27-14/h3-9,19,28-29,31H,10H2,1-2H3,(H,27,30).
What are the key properties of 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one?
5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one has a molecular weight of 452.86 g/mol, XLogP of 5.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 86600755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).