4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid

C27H26O3 — CID 67723381

IUPAC4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid
SMILESO=C(O)c1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H26O3/c28-24-12-20(27-13-16-8-17(14-27)10-18(9-16)15-27)11-23(25(24)26(29)30)22-7-3-5-19-4-1-2-6-21(19)22/h1-7,11-12,16-18,28H,8-10,13-15H2,(H,29,30)
InChIKeyVPMZUQNAJCYJGH-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.38
Rot. Bonds3

About 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid

4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid (PubChem CID 67723381) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid
PubChem CID67723381
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid
SMILESO=C(O)c1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc2ccccc12
InChIInChI=1S/C27H26O3/c28-24-12-20(27-13-16-8-17(14-27)10-18(9-16)15-27)11-23(25(24)26(29)30)22-7-3-5-19-4-1-2-6-21(19)22/h1-7,11-12,16-18,28H,8-10,13-15H2,(H,29,30)
InChIKeyVPMZUQNAJCYJGH-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 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid?
The IUPAC name of 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid (CID 67723381) is 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid?
The canonical SMILES for 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid is O=C(O)c1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc2ccccc12.
What is the InChIKey of 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid?
The InChIKey is VPMZUQNAJCYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-24-12-20(27-13-16-8-17(14-27)10-18(9-16)15-27)11-23(25(24)26(29)30)22-7-3-5-19-4-1-2-6-21(19)22/h1-7,11-12,16-18,28H,8-10,13-15H2,(H,29,30).
What are the key properties of 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid?
4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic 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 4-(1-adamantyl)-2-hydroxy-6-naphthalen-1-ylbenzoic acid is sourced from PubChem (CID 67723381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).