6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde

C23H16O4 — CID 100971114

IUPAC6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESCOc1c(Cc2ccccc2)ccc2c1C(=O)c1ccc(C=O)cc1C2=O
InChIInChI=1S/C23H16O4/c1-27-23-16(11-14-5-3-2-4-6-14)8-10-18-20(23)22(26)17-9-7-15(13-24)12-19(17)21(18)25/h2-10,12-13H,11H2,1H3
InChIKeyWRGNSBFVFOPVQC-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.87
Rot. Bonds4

About 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde

6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde (PubChem CID 100971114) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde.

Molecular Properties

Compound Name6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID100971114
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
SMILESCOc1c(Cc2ccccc2)ccc2c1C(=O)c1ccc(C=O)cc1C2=O
InChIInChI=1S/C23H16O4/c1-27-23-16(11-14-5-3-2-4-6-14)8-10-18-20(23)22(26)17-9-7-15(13-24)12-19(17)21(18)25/h2-10,12-13H,11H2,1H3
InChIKeyWRGNSBFVFOPVQC-UHFFFAOYSA-N
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 95931045
1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10613716
(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
CID 51056134
1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
CID 159427852
2-benzyl-1-methoxynaphthalene
CID 15617899
3-benzyl-1-(3-benzyl-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 176909607
4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde
CID 139491698
1,4,5,8-tetrabenzylanthracene-9,10-dione
CID 175027629
1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
CID 141139496
5,7-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 143619617
3-benzylsulfanyl-4-methoxybenzaldehyde
CID 146393669
N-(3-benzyl-4-methoxy-5-phenylphenyl)formamide
CID 155311289

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The IUPAC name of 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde (CID 100971114) is 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde.
What is the SMILES notation for 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The canonical SMILES for 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde is COc1c(Cc2ccccc2)ccc2c1C(=O)c1ccc(C=O)cc1C2=O.
What is the InChIKey of 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
The InChIKey is WRGNSBFVFOPVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4/c1-27-23-16(11-14-5-3-2-4-6-14)8-10-18-20(23)22(26)17-9-7-15(13-24)12-19(17)21(18)25/h2-10,12-13H,11H2,1H3.
What are the key properties of 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde?
6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde has a molecular weight of 356.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde is sourced from PubChem (CID 100971114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).