2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C22H14N2O4 — CID 135908526

IUPAC2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCOc1cc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)ccc1O
InChIInChI=1S/C22H14N2O4/c1-28-17-10-11(6-9-16(17)25)22-23-15-8-7-14-18(19(15)24-22)21(27)13-5-3-2-4-12(13)20(14)26/h2-10,25H,1H3,(H,23,24)
InChIKeyFJEOIDUPEMASKE-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.72
Rot. Bonds2

About 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 135908526) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID135908526
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCOc1cc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)ccc1O
InChIInChI=1S/C22H14N2O4/c1-28-17-10-11(6-9-16(17)25)22-23-15-8-7-14-18(19(15)24-22)21(27)13-5-3-2-4-12(13)20(14)26/h2-10,25H,1H3,(H,23,24)
InChIKeyFJEOIDUPEMASKE-UHFFFAOYSA-N
XLogP3.72
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 135908526) is 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is COc1cc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is FJEOIDUPEMASKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c1-28-17-10-11(6-9-16(17)25)22-23-15-8-7-14-18(19(15)24-22)21(27)13-5-3-2-4-12(13)20(14)26/h2-10,25H,1H3,(H,23,24).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 370.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 135908526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).