methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate

C32H36O5 — CID 22000353

IUPACmethyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCOC(C)OC)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1
InChIInChI=1S/C32H36O5/c1-20(34-2)36-19-37-30-15-27-9-8-26(24-4-6-25(7-5-24)31(33)35-3)13-28(27)14-29(30)32-16-21-10-22(17-32)12-23(11-21)18-32/h4-9,13-15,20-23H,10-12,16-19H2,1-3H3
InChIKeyPIXPJBRZOAMVBP-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.11
Rot. Bonds8

About methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate

methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate (PubChem CID 22000353) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
PubChem CID22000353
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Namemethyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OCOC(C)OC)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1
InChIInChI=1S/C32H36O5/c1-20(34-2)36-19-37-30-15-27-9-8-26(24-4-6-25(7-5-24)31(33)35-3)13-28(27)14-29(30)32-16-21-10-22(17-32)12-23(11-21)18-32/h4-9,13-15,20-23H,10-12,16-19H2,1-3H3
InChIKeyPIXPJBRZOAMVBP-UHFFFAOYSA-N
XLogP7.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate?
The IUPAC name of methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate (CID 22000353) is methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc(OCOC(C)OC)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1.
What is the InChIKey of methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate?
The InChIKey is PIXPJBRZOAMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5/c1-20(34-2)36-19-37-30-15-27-9-8-26(24-4-6-25(7-5-24)31(33)35-3)13-28(27)14-29(30)32-16-21-10-22(17-32)12-23(11-21)18-32/h4-9,13-15,20-23H,10-12,16-19H2,1-3H3.
What are the key properties of methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate?
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate has a molecular weight of 500.64 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate is sourced from PubChem (CID 22000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).