benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate

C26H28O5 — CID 175069112

IUPACbenzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
SMILESCOc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C26H28O5/c1-29-22-12-23(30-2)21(26-13-16-8-17(14-26)10-18(9-16)15-26)11-20(22)25(28)31-24(27)19-6-4-3-5-7-19/h3-7,11-12,16-18H,8-10,13-15H2,1-2H3
InChIKeyABOJAYAWHOZIBR-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.17
Rot. Bonds5

About benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate

benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate (PubChem CID 175069112) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate.

Molecular Properties

Compound Namebenzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
PubChem CID175069112
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Namebenzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
SMILESCOc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C26H28O5/c1-29-22-12-23(30-2)21(26-13-16-8-17(14-26)10-18(9-16)15-26)11-20(22)25(28)31-24(27)19-6-4-3-5-7-19/h3-7,11-12,16-18H,8-10,13-15H2,1-2H3
InChIKeyABOJAYAWHOZIBR-UHFFFAOYSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate?
The IUPAC name of benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate (CID 175069112) is benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate.
What is the SMILES notation for benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate?
The canonical SMILES for benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate is COc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)OC(=O)c1ccccc1.
What is the InChIKey of benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate?
The InChIKey is ABOJAYAWHOZIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-29-22-12-23(30-2)21(26-13-16-8-17(14-26)10-18(9-16)15-26)11-20(22)25(28)31-24(27)19-6-4-3-5-7-19/h3-7,11-12,16-18H,8-10,13-15H2,1-2H3.
What are the key properties of benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate?
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate has a molecular weight of 420.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate is sourced from PubChem (CID 175069112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).