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

C27H26O3 — CID 23219124

IUPAC3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cc2ccccc2c1-c1ccc(O)cc1
InChIInChI=1S/C27H26O3/c28-21-7-5-19(6-8-21)24-22-4-2-1-3-20(22)12-23(25(24)26(29)30)27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18,28H,9-11,13-15H2,(H,29,30)
InChIKeyNQLBQOGMBZWYNX-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.38
Rot. Bonds3

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

3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid (PubChem CID 23219124) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
PubChem CID23219124
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cc2ccccc2c1-c1ccc(O)cc1
InChIInChI=1S/C27H26O3/c28-21-7-5-19(6-8-21)24-22-4-2-1-3-20(22)12-23(25(24)26(29)30)27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18,28H,9-11,13-15H2,(H,29,30)
InChIKeyNQLBQOGMBZWYNX-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 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid (CID 23219124) is 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid is O=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cc2ccccc2c1-c1ccc(O)cc1.
What is the InChIKey of 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
The InChIKey is NQLBQOGMBZWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-21-7-5-19(6-8-21)24-22-4-2-1-3-20(22)12-23(25(24)26(29)30)27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18,28H,9-11,13-15H2,(H,29,30).
What are the key properties of 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid?
3-(1-adamantyl)-1-(4-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 3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 23219124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).