4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid

C27H26O3 — CID 24868309

IUPAC4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1
InChIInChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(29)30)5-6-22(23)11-24(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)
InChIKeyYSGDXEKQTNMRQN-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.38
Rot. Bonds3

About 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid

4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid (PubChem CID 24868309) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid
PubChem CID24868309
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1
InChIInChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(29)30)5-6-22(23)11-24(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)
InChIKeyYSGDXEKQTNMRQN-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-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid (CID 24868309) is 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1.
What is the InChIKey of 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid?
The InChIKey is YSGDXEKQTNMRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(29)30)5-6-22(23)11-24(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 4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid?
4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic 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-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24868309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).