4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid

C26H37NO3 — CID 86292551

IUPAC4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid
SMILESCCCCCC1(C(=O)Nc2ccc(C(=O)O)cc2)CC2=C(C1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H37NO3/c1-6-7-8-13-26(23(30)27-19-11-9-18(10-12-19)22(28)29)16-20-21(17-26)25(4,5)15-14-24(20,2)3/h9-12H,6-8,13-17H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyGEMCQFIQCJZTPW-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.83
Rot. Bonds7

About 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid

4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid (PubChem CID 86292551) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid
PubChem CID86292551
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid
SMILESCCCCCC1(C(=O)Nc2ccc(C(=O)O)cc2)CC2=C(C1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H37NO3/c1-6-7-8-13-26(23(30)27-19-11-9-18(10-12-19)22(28)29)16-20-21(17-26)25(4,5)15-14-24(20,2)3/h9-12H,6-8,13-17H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyGEMCQFIQCJZTPW-UHFFFAOYSA-N
XLogP6.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid (CID 86292551) is 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid is CCCCCC1(C(=O)Nc2ccc(C(=O)O)cc2)CC2=C(C1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid?
The InChIKey is GEMCQFIQCJZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-6-7-8-13-26(23(30)27-19-11-9-18(10-12-19)22(28)29)16-20-21(17-26)25(4,5)15-14-24(20,2)3/h9-12H,6-8,13-17H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid?
4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid has a molecular weight of 411.59 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 86292551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).