7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid

C22H22O4 — CID 10545799

IUPAC7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIInChI=1S/C22H22O4/c1-12(2)18-16-9-13(3)15(10-14-7-5-4-6-8-14)11-17(16)19(22(25)26)21(24)20(18)23/h4-9,11-12,23-24H,10H2,1-3H3,(H,25,26)
InChIKeyJZNBODXUPHFMIR-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.97
Rot. Bonds4

About 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid

7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid (PubChem CID 10545799) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid
PubChem CID10545799
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIInChI=1S/C22H22O4/c1-12(2)18-16-9-13(3)15(10-14-7-5-4-6-8-14)11-17(16)19(22(25)26)21(24)20(18)23/h4-9,11-12,23-24H,10H2,1-3H3,(H,25,26)
InChIKeyJZNBODXUPHFMIR-UHFFFAOYSA-N
XLogP4.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.97
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 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid?
The IUPAC name of 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid (CID 10545799) is 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid?
The canonical SMILES for 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid is Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1.
What is the InChIKey of 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid?
The InChIKey is JZNBODXUPHFMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-12(2)18-16-9-13(3)15(10-14-7-5-4-6-8-14)11-17(16)19(22(25)26)21(24)20(18)23/h4-9,11-12,23-24H,10H2,1-3H3,(H,25,26).
What are the key properties of 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid?
7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid has a molecular weight of 350.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 10545799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).