[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate

C27H26O3 — CID 22361450

IUPAC[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
SMILESO=C(Oc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)c1ccccc1
InChIInChI=1S/C27H26O3/c28-25-13-21-6-7-23(30-26(29)20-4-2-1-3-5-20)11-22(21)12-24(25)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19,28H,8-10,14-16H2
InChIKeyYHXDZGAPEBJYFQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.23
Rot. Bonds3

About [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate

[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate (PubChem CID 22361450) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
PubChem CID22361450
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
SMILESO=C(Oc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)c1ccccc1
InChIInChI=1S/C27H26O3/c28-25-13-21-6-7-23(30-26(29)20-4-2-1-3-5-20)11-22(21)12-24(25)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19,28H,8-10,14-16H2
InChIKeyYHXDZGAPEBJYFQ-UHFFFAOYSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate
CID 22376848
5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid
CID 73431429
[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
CID 142638833
CID 70139665
CID 70139665
nickel(2+);bis((7-sulfinatonaphthalen-2-yl) benzoate)
CID 177455853
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
1-adamantyl benzoate
CID 2753105
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124

Frequently Asked Questions

What is the IUPAC name of [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate?
The IUPAC name of [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate (CID 22361450) is [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate.
What is the SMILES notation for [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate?
The canonical SMILES for [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate is O=C(Oc1ccc2cc(O)c(C34CC5CC(CC(C5)C3)C4)cc2c1)c1ccccc1.
What is the InChIKey of [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate?
The InChIKey is YHXDZGAPEBJYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-25-13-21-6-7-23(30-26(29)20-4-2-1-3-5-20)11-22(21)12-24(25)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19,28H,8-10,14-16H2.
What are the key properties of [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate?
[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate has a molecular weight of 398.50 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate is sourced from PubChem (CID 22361450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).