[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate

C30H22O4 — CID 23018366

IUPAC[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate
SMILESO=C(OCc1c2ccccc2c(COC(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H22O4/c31-29(21-11-3-1-4-12-21)33-19-27-23-15-7-9-17-25(23)28(26-18-10-8-16-24(26)27)20-34-30(32)22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyBRFFPGAYVGDEJQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.71
Rot. Bonds6

About [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate

[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate (PubChem CID 23018366) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate.

Molecular Properties

Compound Name[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate
PubChem CID23018366
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate
SMILESO=C(OCc1c2ccccc2c(COC(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H22O4/c31-29(21-11-3-1-4-12-21)33-19-27-23-15-7-9-17-25(23)28(26-18-10-8-16-24(26)27)20-34-30(32)22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyBRFFPGAYVGDEJQ-UHFFFAOYSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate 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 [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate?
The IUPAC name of [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate (CID 23018366) is [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate.
What is the SMILES notation for [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate?
The canonical SMILES for [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate is O=C(OCc1c2ccccc2c(COC(=O)c2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate?
The InChIKey is BRFFPGAYVGDEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c31-29(21-11-3-1-4-12-21)33-19-27-23-15-7-9-17-25(23)28(26-18-10-8-16-24(26)27)20-34-30(32)22-13-5-2-6-14-22/h1-18H,19-20H2.
What are the key properties of [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate?
[10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate has a molecular weight of 446.50 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzoyloxymethyl)anthracen-9-yl]methyl benzoate is sourced from PubChem (CID 23018366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).