3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione

C24H18N2O4 — CID 162676298

IUPAC3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCCc1nc2ccccc2n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H18N2O4/c1-2-20-25-16-7-3-4-8-17(16)26(20)12-13-10-15-22(19(28)11-13)24(30)21-14(23(15)29)6-5-9-18(21)27/h3-11,27-28H,2,12H2,1H3
InChIKeyFNELWLXMJUGEPT-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.83
Rot. Bonds3

About 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione

3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 162676298) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID162676298
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCCc1nc2ccccc2n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H18N2O4/c1-2-20-25-16-7-3-4-8-17(16)26(20)12-13-10-15-22(19(28)11-13)24(30)21-14(23(15)29)6-5-9-18(21)27/h3-11,27-28H,2,12H2,1H3
InChIKeyFNELWLXMJUGEPT-UHFFFAOYSA-N
XLogP3.83
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(3-Methoxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137649352
(E)-3-[4-(benzimidazol-1-yl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 155535924
4-[1-(3-Naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
CID 155561107
3-[(6-Aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 51039515
4-[1-(3-Naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
CID 141483210
2-[4-[[5-(3-Hydroxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137633766
2-[4-[[6-(3-Methoxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137642891
2-[4-[[5-(4-Hydroxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137654269
2-[4-[[6-(4-Hydroxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137657634
2-[4-[[6-(3-Hydroxyphenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137658450
2-(Benzimidazol-1-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone
CID 745543
1-[1-[(1-Hydroxynaphthalen-2-yl)methyl]benzimidazol-2-yl]naphthalen-2-ol
CID 136257959

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione (CID 162676298) is 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione is CCc1nc2ccccc2n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is FNELWLXMJUGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-2-20-25-16-7-3-4-8-17(16)26(20)12-13-10-15-22(19(28)11-13)24(30)21-14(23(15)29)6-5-9-18(21)27/h3-11,27-28H,2,12H2,1H3.
What are the key properties of 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 398.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 162676298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).