6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid

C27H26O3 — CID 98040594

IUPAC6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c(O)c3)ccc2c1
InChIInChI=1S/C27H26O3/c28-25-12-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)5-6-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKeyJGSNKQKHCVSYDV-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.38
Rot. Bonds3

About 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid

6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 98040594) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid
PubChem CID98040594
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c(O)c3)ccc2c1
InChIInChI=1S/C27H26O3/c28-25-12-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)5-6-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKeyJGSNKQKHCVSYDV-UHFFFAOYSA-N
XLogP6.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid (CID 98040594) is 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c(O)c3)ccc2c1.
What is the InChIKey of 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is JGSNKQKHCVSYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-25-12-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)5-6-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30).
What are the key properties of 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid?
6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-adamantyl)-3-hydroxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 98040594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).