4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid

C22H27NO3 — CID 70289258

IUPAC4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(C)(C)C2=C1C=C(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H27NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyFRHXIAJATVLJDM-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.19
Rot. Bonds3

About 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid

4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 70289258) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid
PubChem CID70289258
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(C)(C)C2=C1C=C(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H27NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyFRHXIAJATVLJDM-UHFFFAOYSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid (CID 70289258) is 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid is CC1(C)CCC(C)(C)C2=C1C=C(C(=O)Nc1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is FRHXIAJATVLJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid?
4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 353.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,8,8-tetramethyl-3,4,6,7-tetrahydronaphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 70289258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).