7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid

C26H22O4 — CID 59590455

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C26H22O4/c1-16-4-3-5-17(2)25(16)15-30-22-10-11-23-19(13-22)12-20(26(28)29)14-24(23)18-6-8-21(27)9-7-18/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeySJTAPUAIUJLRMF-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.11
Rot. Bonds5

About 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid

7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid (PubChem CID 59590455) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
PubChem CID59590455
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C26H22O4/c1-16-4-3-5-17(2)25(16)15-30-22-10-11-23-19(13-22)12-20(26(28)29)14-24(23)18-6-8-21(27)9-7-18/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeySJTAPUAIUJLRMF-UHFFFAOYSA-N
XLogP6.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid (CID 59590455) is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccc(O)cc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The InChIKey is SJTAPUAIUJLRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-16-4-3-5-17(2)25(16)15-30-22-10-11-23-19(13-22)12-20(26(28)29)14-24(23)18-6-8-21(27)9-7-18/h3-14,27H,15H2,1-2H3,(H,28,29).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-hydroxyphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).