6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide

C49H48ClF4N3O12 — CID 91395410

IUPAC6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide
SMILESCC(=O)CNC(=O)C1=C(O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(Cl)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(F)cc2C(C)(C)C1=O
InChIInChI=1S/C17H16F3NO4.C16H16ClNO4.C16H16FNO4/c1-8(22)7-21-15(25)12-13(23)10-5-4-9(17(18,19)20)6-11(10)16(2,3)14(12)24;2*1-8(19)7-18-15(22)12-13(20)10-5-4-9(17)6-11(10)16(2,3)14(12)21/h4-6,23H,7H2,1-3H3,(H,21,25);2*4-6,20H,7H2,1-3H3,(H,18,22)
InChIKeyYOTWNJRCVXHVQS-UHFFFAOYSA-N
MW982.38 g/mol
LogP6.37
Rot. Bonds9

About 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide

6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide (PubChem CID 91395410) has the molecular formula C49H48ClF4N3O12 and a molecular weight of 982.38 g/mol. Its IUPAC name is 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide
PubChem CID91395410
Molecular FormulaC49H48ClF4N3O12
Molecular Weight982.38 g/mol
Exact Mass981.29
IUPAC Name6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide
SMILESCC(=O)CNC(=O)C1=C(O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(Cl)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(F)cc2C(C)(C)C1=O
InChIInChI=1S/C17H16F3NO4.C16H16ClNO4.C16H16FNO4/c1-8(22)7-21-15(25)12-13(23)10-5-4-9(17(18,19)20)6-11(10)16(2,3)14(12)24;2*1-8(19)7-18-15(22)12-13(20)10-5-4-9(17)6-11(10)16(2,3)14(12)21/h4-6,23H,7H2,1-3H3,(H,21,25);2*4-6,20H,7H2,1-3H3,(H,18,22)
InChIKeyYOTWNJRCVXHVQS-UHFFFAOYSA-N
XLogP6.37
TPSA250.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.38
LogP ≤ 56.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide with MolForge

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Related Compounds

2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
CID 54746532
tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
CID 67099740
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
2-[5-chloro-2-(4-chlorophenyl)phenyl]acetic acid;2-[5-chloro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-chloro-2-(4-methylphenyl)phenyl]acetic acid;2-[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 159169161
2-chloro-N-[4-[(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341118
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propan-2-one
CID 63668636
tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
CID 91345671
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide?
The IUPAC name of 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide (CID 91395410) is 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide?
The canonical SMILES for 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide is CC(=O)CNC(=O)C1=C(O)c2ccc(C(F)(F)F)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(Cl)cc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2ccc(F)cc2C(C)(C)C1=O.
What is the InChIKey of 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide?
The InChIKey is YOTWNJRCVXHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4.C16H16ClNO4.C16H16FNO4/c1-8(22)7-21-15(25)12-13(23)10-5-4-9(17(18,19)20)6-11(10)16(2,3)14(12)24;2*1-8(19)7-18-15(22)12-13(20)10-5-4-9(17)6-11(10)16(2,3)14(12)21/h4-6,23H,7H2,1-3H3,(H,21,25);2*4-6,20H,7H2,1-3H3,(H,18,22).
What are the key properties of 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide?
6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide has a molecular weight of 982.38 g/mol, XLogP of 6.37, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 91395410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).