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

C22H22O4 — CID 10498042

IUPAC7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIInChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)
InChIKeyLVPYVYFMCKYFCZ-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.80
Rot. Bonds5

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

7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid (PubChem CID 10498042) 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-propylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
PubChem CID10498042
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIInChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)
InChIKeyLVPYVYFMCKYFCZ-UHFFFAOYSA-N
XLogP4.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.80
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-propylnaphthalene-1-carboxylic acid?
The IUPAC name of 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid (CID 10498042) is 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
The canonical SMILES for 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid is CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12.
What is the InChIKey of 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
The InChIKey is LVPYVYFMCKYFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26).
What are the key properties of 7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid?
7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid has a molecular weight of 350.41 g/mol, XLogP of 4.80, 5 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-propylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 10498042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).