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

C27H22O4 — CID 59590469

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(C=O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H22O4/c1-17-4-3-5-18(2)26(17)16-31-23-10-11-24-21(13-23)12-22(27(29)30)14-25(24)20-8-6-19(15-28)7-9-20/h3-15H,16H2,1-2H3,(H,29,30)
InChIKeyDJGWZQMFVGNLGZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP6.21
Rot. Bonds6

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

7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid (PubChem CID 59590469) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid
PubChem CID59590469
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(C=O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H22O4/c1-17-4-3-5-18(2)26(17)16-31-23-10-11-24-21(13-23)12-22(27(29)30)14-25(24)20-8-6-19(15-28)7-9-20/h3-15H,16H2,1-2H3,(H,29,30)
InChIKeyDJGWZQMFVGNLGZ-UHFFFAOYSA-N
XLogP6.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid (CID 59590469) is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccc(C=O)cc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid?
The InChIKey is DJGWZQMFVGNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c1-17-4-3-5-18(2)26(17)16-31-23-10-11-24-21(13-23)12-22(27(29)30)14-25(24)20-8-6-19(15-28)7-9-20/h3-15H,16H2,1-2H3,(H,29,30).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-formylphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).