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

C29H28O4 — CID 59590467

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(C(C)(C)O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C29H28O4/c1-18-6-5-7-19(2)27(18)17-33-24-12-13-25-21(15-24)14-22(28(30)31)16-26(25)20-8-10-23(11-9-20)29(3,4)32/h5-16,32H,17H2,1-4H3,(H,30,31)
InChIKeySWFJMBUUVKRSMF-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.63
Rot. Bonds6

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

7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 59590467) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid
PubChem CID59590467
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(C(C)(C)O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C29H28O4/c1-18-6-5-7-19(2)27(18)17-33-24-12-13-25-21(15-24)14-22(28(30)31)16-26(25)20-8-10-23(11-9-20)29(3,4)32/h5-16,32H,17H2,1-4H3,(H,30,31)
InChIKeySWFJMBUUVKRSMF-UHFFFAOYSA-N
XLogP6.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.63
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-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid (CID 59590467) is 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccc(C(C)(C)O)cc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is SWFJMBUUVKRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-18-6-5-7-19(2)27(18)17-33-24-12-13-25-21(15-24)14-22(28(30)31)16-26(25)20-8-10-23(11-9-20)29(3,4)32/h5-16,32H,17H2,1-4H3,(H,30,31).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-[4-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 6.63, 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-(2-hydroxypropan-2-yl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).