6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid

C21H20O3 — CID 10663499

IUPAC6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIInChI=1S/C21H20O3/c1-21(2,3)18-12-16(8-9-19(18)22)14-4-5-15-11-17(20(23)24)7-6-13(15)10-14/h4-12,22H,1-3H3,(H,23,24)
InChIKeyPCXMWFJVQUFTBA-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.21
Rot. Bonds2

About 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid

6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid (PubChem CID 10663499) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid
PubChem CID10663499
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIInChI=1S/C21H20O3/c1-21(2,3)18-12-16(8-9-19(18)22)14-4-5-15-11-17(20(23)24)7-6-13(15)10-14/h4-12,22H,1-3H3,(H,23,24)
InChIKeyPCXMWFJVQUFTBA-UHFFFAOYSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid (CID 10663499) is 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O.
What is the InChIKey of 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The InChIKey is PCXMWFJVQUFTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-21(2,3)18-12-16(8-9-19(18)22)14-4-5-15-11-17(20(23)24)7-6-13(15)10-14/h4-12,22H,1-3H3,(H,23,24).
What are the key properties of 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid?
6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butyl-4-hydroxyphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 10663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).