2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid

C22H24FNO3 — CID 10044591

IUPAC2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H24FNO3/c1-21(2)9-10-22(3,4)17-11-13(5-8-16(17)21)19(25)24-14-6-7-15(20(26)27)18(23)12-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyTUTOEKVFOVDKCV-UHFFFAOYSA-N
MW369.44 g/mol
LogP5.13
Rot. Bonds3

About 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid

2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 10044591) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
PubChem CID10044591
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H24FNO3/c1-21(2)9-10-22(3,4)17-11-13(5-8-16(17)21)19(25)24-14-6-7-15(20(26)27)18(23)12-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyTUTOEKVFOVDKCV-UHFFFAOYSA-N
XLogP5.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid (CID 10044591) is 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21.
What is the InChIKey of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is TUTOEKVFOVDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-21(2)9-10-22(3,4)17-11-13(5-8-16(17)21)19(25)24-14-6-7-15(20(26)27)18(23)12-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 369.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 10044591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).