2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid

C23H21F3O4 — CID 10093463

IUPAC2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4/c1-11(2)18-16-8-12(3)14(9-13-4-6-15(7-5-13)23(24,25)26)10-17(16)19(22(29)30)21(28)20(18)27/h4-8,10-11,27-28H,9H2,1-3H3,(H,29,30)
InChIKeyBOSZNBOLDRTAQJ-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.99
Rot. Bonds4

About 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid

2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid (PubChem CID 10093463) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
PubChem CID10093463
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4/c1-11(2)18-16-8-12(3)14(9-13-4-6-15(7-5-13)23(24,25)26)10-17(16)19(22(29)30)21(28)20(18)27/h4-8,10-11,27-28H,9H2,1-3H3,(H,29,30)
InChIKeyBOSZNBOLDRTAQJ-UHFFFAOYSA-N
XLogP5.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid (CID 10093463) is 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid is Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
The InChIKey is BOSZNBOLDRTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-11(2)18-16-8-12(3)14(9-13-4-6-15(7-5-13)23(24,25)26)10-17(16)19(22(29)30)21(28)20(18)27/h4-8,10-11,27-28H,9H2,1-3H3,(H,29,30).
What are the key properties of 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid?
2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methyl-4-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 10093463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).