[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone

C26H28O4 — CID 2941848

IUPAC[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1
InChIInChI=1S/C26H28O4/c1-29-21-7-3-19(4-8-21)23(27)25-12-17-11-18(13-25)15-26(14-17,16-25)24(28)20-5-9-22(30-2)10-6-20/h3-10,17-18H,11-16H2,1-2H3
InChIKeySFECBPVLZFIYQT-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.36
Rot. Bonds6

About [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone

[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone (PubChem CID 2941848) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone
PubChem CID2941848
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1
InChIInChI=1S/C26H28O4/c1-29-21-7-3-19(4-8-21)23(27)25-12-17-11-18(13-25)15-26(14-17,16-25)24(28)20-5-9-22(30-2)10-6-20/h3-10,17-18H,11-16H2,1-2H3
InChIKeySFECBPVLZFIYQT-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone (CID 2941848) is [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1.
What is the InChIKey of [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone?
The InChIKey is SFECBPVLZFIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-29-21-7-3-19(4-8-21)23(27)25-12-17-11-18(13-25)15-26(14-17,16-25)24(28)20-5-9-22(30-2)10-6-20/h3-10,17-18H,11-16H2,1-2H3.
What are the key properties of [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone?
[3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone has a molecular weight of 404.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxybenzoyl)-1-adamantyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2941848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).