1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione

C24H18N2O4 — CID 18996974

IUPAC1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(-c3nc4ccccc4n3C)cc1C2=O
InChIInChI=1S/C24H18N2O4/c1-26-17-9-5-4-8-16(17)25-24(26)13-11-15-21(19(12-13)30-3)23(28)20-14(22(15)27)7-6-10-18(20)29-2/h4-12H,1-3H3
InChIKeyUWQBPPCWOCADRX-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.03
Rot. Bonds3

About 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione

1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione (PubChem CID 18996974) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
PubChem CID18996974
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(-c3nc4ccccc4n3C)cc1C2=O
InChIInChI=1S/C24H18N2O4/c1-26-17-9-5-4-8-16(17)25-24(26)13-11-15-21(19(12-13)30-3)23(28)20-14(22(15)27)7-6-10-18(20)29-2/h4-12H,1-3H3
InChIKeyUWQBPPCWOCADRX-UHFFFAOYSA-N
XLogP4.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The IUPAC name of 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione (CID 18996974) is 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione is COc1cccc2c1C(=O)c1c(OC)cc(-c3nc4ccccc4n3C)cc1C2=O.
What is the InChIKey of 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The InChIKey is UWQBPPCWOCADRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-26-17-9-5-4-8-16(17)25-24(26)13-11-15-21(19(12-13)30-3)23(28)20-14(22(15)27)7-6-10-18(20)29-2/h4-12H,1-3H3.
What are the key properties of 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione has a molecular weight of 398.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 18996974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).