7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione

C22H24N2O4 — CID 18348638

IUPAC7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCn3cnc4ccccc43)CC2)C1=O
InChIInChI=1S/C22H24N2O4/c1-27-21-19(25)15-9-7-14(8-10-16(15)20(26)22(21)28-2)11-12-24-13-23-17-5-3-4-6-18(17)24/h3-6,13-14H,7-12H2,1-2H3
InChIKeyCJNNGURGSNURID-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.57
Rot. Bonds5

About 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione

7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione (PubChem CID 18348638) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione.

Molecular Properties

Compound Name7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
PubChem CID18348638
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCn3cnc4ccccc43)CC2)C1=O
InChIInChI=1S/C22H24N2O4/c1-27-21-19(25)15-9-7-14(8-10-16(15)20(26)22(21)28-2)11-12-24-13-23-17-5-3-4-6-18(17)24/h3-6,13-14H,7-12H2,1-2H3
InChIKeyCJNNGURGSNURID-UHFFFAOYSA-N
XLogP3.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
CID 18348647
1-[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 18928760
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816417
methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
CID 41421126
1-(cyclopropylmethoxymethyl)benzimidazole
CID 90028770
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676551
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682038
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
2-(benzimidazol-1-yl)ethanesulfonyl fluoride
CID 4107358
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174

Frequently Asked Questions

What is the IUPAC name of 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The IUPAC name of 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione (CID 18348638) is 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione.
What is the SMILES notation for 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The canonical SMILES for 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione is COC1=C(OC)C(=O)C2=C(CCC(CCn3cnc4ccccc43)CC2)C1=O.
What is the InChIKey of 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The InChIKey is CJNNGURGSNURID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-21-19(25)15-9-7-14(8-10-16(15)20(26)22(21)28-2)11-12-24-13-23-17-5-3-4-6-18(17)24/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione has a molecular weight of 380.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(benzimidazol-1-yl)ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione is sourced from PubChem (CID 18348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).