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

C27H26O3 — CID 91110592

IUPAC2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2O)ccc2ccccc12
InChIInChI=1S/C27H26O3/c28-25-22(21-9-8-19-4-1-2-5-20(19)24(21)26(29)30)6-3-7-23(25)27-13-16-10-17(14-27)12-18(11-16)15-27/h1-9,16-18,28H,10-15H2,(H,29,30)
InChIKeySFFZGJSMTAUBCM-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.38
Rot. Bonds3

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

2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid (PubChem CID 91110592) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
PubChem CID91110592
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2O)ccc2ccccc12
InChIInChI=1S/C27H26O3/c28-25-22(21-9-8-19-4-1-2-5-20(19)24(21)26(29)30)6-3-7-23(25)27-13-16-10-17(14-27)12-18(11-16)15-27/h1-9,16-18,28H,10-15H2,(H,29,30)
InChIKeySFFZGJSMTAUBCM-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 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid?
The IUPAC name of 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid (CID 91110592) is 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid is O=C(O)c1c(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2O)ccc2ccccc12.
What is the InChIKey of 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid?
The InChIKey is SFFZGJSMTAUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-25-22(21-9-8-19-4-1-2-5-20(19)24(21)26(29)30)6-3-7-23(25)27-13-16-10-17(14-27)12-18(11-16)15-27/h1-9,16-18,28H,10-15H2,(H,29,30).
What are the key properties of 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid?
2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-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 2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 91110592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).