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

C27H24O4 — CID 59590489

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(CO)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O4/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/h3-14,28H,15-16H2,1-2H3,(H,29,30)
InChIKeyWRLDRVNAKVVTKN-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.89
Rot. Bonds6

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

7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 59590489) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID59590489
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(CO)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O4/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/h3-14,28H,15-16H2,1-2H3,(H,29,30)
InChIKeyWRLDRVNAKVVTKN-UHFFFAOYSA-N
XLogP5.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid (CID 59590489) is 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccc(CO)cc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is WRLDRVNAKVVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/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/h3-14,28H,15-16H2,1-2H3,(H,29,30).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 5.89, 6 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-(hydroxymethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).