2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid

C23H24O4 — CID 70014028

IUPAC2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccc(C)cc3)c(C)cc12
InChIInChI=1S/C23H24O4/c1-4-5-17-18-10-14(3)16(11-15-8-6-13(2)7-9-15)12-19(18)20(23(26)27)22(25)21(17)24/h6-10,12,24-25H,4-5,11H2,1-3H3,(H,26,27)
InChIKeyMJCQFIZAEGFAKO-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.11
Rot. Bonds5

About 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid

2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid (PubChem CID 70014028) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid
PubChem CID70014028
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccc(C)cc3)c(C)cc12
InChIInChI=1S/C23H24O4/c1-4-5-17-18-10-14(3)16(11-15-8-6-13(2)7-9-15)12-19(18)20(23(26)27)22(25)21(17)24/h6-10,12,24-25H,4-5,11H2,1-3H3,(H,26,27)
InChIKeyMJCQFIZAEGFAKO-UHFFFAOYSA-N
XLogP5.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.11
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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Related Compounds

2,3-dimethoxy-6-methyl-4-propyl-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxylic acid
CID 70013168
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
CID 169224256
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
CID 87860321
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
2-hydroxy-5-(4-methylphenyl)-3-propylbenzoic acid
CID 143170614
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid (CID 70014028) is 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid is CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccc(C)cc3)c(C)cc12.
What is the InChIKey of 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid?
The InChIKey is MJCQFIZAEGFAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-4-5-17-18-10-14(3)16(11-15-8-6-13(2)7-9-15)12-19(18)20(23(26)27)22(25)21(17)24/h6-10,12,24-25H,4-5,11H2,1-3H3,(H,26,27).
What are the key properties of 2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid?
2,3-dihydroxy-6-methyl-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 5.11, 5 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-7-[(4-methylphenyl)methyl]-4-propylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 70014028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).