8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid

C20H18O2 — CID 135073052

IUPAC8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(Cc2cccc3cccc(C(=O)O)c23)cc1C
InChIInChI=1S/C20H18O2/c1-13-9-10-15(11-14(13)2)12-17-7-3-5-16-6-4-8-18(19(16)17)20(21)22/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyYYBZOHQSGMNJOS-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.75
Rot. Bonds3

About 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid

8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid (PubChem CID 135073052) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
PubChem CID135073052
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(Cc2cccc3cccc(C(=O)O)c23)cc1C
InChIInChI=1S/C20H18O2/c1-13-9-10-15(11-14(13)2)12-17-7-3-5-16-6-4-8-18(19(16)17)20(21)22/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyYYBZOHQSGMNJOS-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid (CID 135073052) is 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid is Cc1ccc(Cc2cccc3cccc(C(=O)O)c23)cc1C.
What is the InChIKey of 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid?
The InChIKey is YYBZOHQSGMNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-13-9-10-15(11-14(13)2)12-17-7-3-5-16-6-4-8-18(19(16)17)20(21)22/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid?
8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 135073052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).