ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate

C27H24N2O5 — CID 71480596

IUPACethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(OC)c3ccccc3c2n1-c1cc(OC)c2ccccc2c1OC
InChIInChI=1S/C27H24N2O5/c1-5-34-27(30)26-28-20-14-22(31-2)16-10-6-8-12-18(16)24(20)29(26)21-15-23(32-3)17-11-7-9-13-19(17)25(21)33-4/h6-15H,5H2,1-4H3
InChIKeyFPBAUWWPXFZHLX-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.53
Rot. Bonds6

About ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate

ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate (PubChem CID 71480596) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate
PubChem CID71480596
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Nameethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(OC)c3ccccc3c2n1-c1cc(OC)c2ccccc2c1OC
InChIInChI=1S/C27H24N2O5/c1-5-34-27(30)26-28-20-14-22(31-2)16-10-6-8-12-18(16)24(20)29(26)21-15-23(32-3)17-11-7-9-13-19(17)25(21)33-4/h6-15H,5H2,1-4H3
InChIKeyFPBAUWWPXFZHLX-UHFFFAOYSA-N
XLogP5.53
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate?
The IUPAC name of ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate (CID 71480596) is ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate is CCOC(=O)c1nc2cc(OC)c3ccccc3c2n1-c1cc(OC)c2ccccc2c1OC.
What is the InChIKey of ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate?
The InChIKey is FPBAUWWPXFZHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-5-34-27(30)26-28-20-14-22(31-2)16-10-6-8-12-18(16)24(20)29(26)21-15-23(32-3)17-11-7-9-13-19(17)25(21)33-4/h6-15H,5H2,1-4H3.
What are the key properties of ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate?
ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate is sourced from PubChem (CID 71480596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).