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

C27H24O4 — CID 54583936

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(OCc3ccccc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O4/c1-18-7-6-8-19(2)25(18)17-30-23-11-12-24-21(14-23)13-22(27(28)29)15-26(24)31-16-20-9-4-3-5-10-20/h3-15H,16-17H2,1-2H3,(H,28,29)
InChIKeyUBSJOEUGZCQLLT-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.31
Rot. Bonds7

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

7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid (PubChem CID 54583936) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid
PubChem CID54583936
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(OCc3ccccc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O4/c1-18-7-6-8-19(2)25(18)17-30-23-11-12-24-21(14-23)13-22(27(28)29)15-26(24)31-16-20-9-4-3-5-10-20/h3-15H,16-17H2,1-2H3,(H,28,29)
InChIKeyUBSJOEUGZCQLLT-UHFFFAOYSA-N
XLogP6.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid (CID 54583936) is 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(OCc3ccccc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid?
The InChIKey is UBSJOEUGZCQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-18-7-6-8-19(2)25(18)17-30-23-11-12-24-21(14-23)13-22(27(28)29)15-26(24)31-16-20-9-4-3-5-10-20/h3-15H,16-17H2,1-2H3,(H,28,29).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-phenylmethoxynaphthalene-2-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 6.31, 7 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-phenylmethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 54583936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).