4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid

C23H25F2NO3 — CID 23075279

IUPAC4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H25F2NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)23(24,25)20(29)26-16-8-5-14(6-9-16)19(27)28/h5-10,13H,11-12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyRULGTSIIAQTYBW-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.46
Rot. Bonds4

About 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid

4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid (PubChem CID 23075279) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
PubChem CID23075279
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H25F2NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)23(24,25)20(29)26-16-8-5-14(6-9-16)19(27)28/h5-10,13H,11-12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyRULGTSIIAQTYBW-UHFFFAOYSA-N
XLogP5.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

2,2,2-trifluoro-N-[4-[(Z)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]acetamide
CID 59963145
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
4-[[2-nitroso-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
CID 54250425
2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoic acid
CID 21474587
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
CID 22596842
4-[[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexadec-2-enoyl]amino]benzoic acid
CID 70216590
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164
4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid
CID 57073423

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid (CID 23075279) is 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(F)(F)C(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?
The InChIKey is RULGTSIIAQTYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)23(24,25)20(29)26-16-8-5-14(6-9-16)19(27)28/h5-10,13H,11-12H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid?
4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid has a molecular weight of 401.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoro-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 23075279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).