1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid

C25H18N2O5 — CID 10071103

IUPAC1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2
InChIInChI=1S/C25H18N2O5/c28-24(29)15-6-8-23-20(11-15)19(18-4-2-1-3-17(18)13-32-23)9-10-27-14-26-21-12-16(25(30)31)5-7-22(21)27/h1-9,11-12,14H,10,13H2,(H,28,29)(H,30,31)/b19-9+
InChIKeyIADICFRWOBAQSG-DJKKODMXSA-N
MW426.43 g/mol
LogP4.46
Rot. Bonds4

About 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid

1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 10071103) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
PubChem CID10071103
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2
InChIInChI=1S/C25H18N2O5/c28-24(29)15-6-8-23-20(11-15)19(18-4-2-1-3-17(18)13-32-23)9-10-27-14-26-21-12-16(25(30)31)5-7-22(21)27/h1-9,11-12,14H,10,13H2,(H,28,29)(H,30,31)/b19-9+
InChIKeyIADICFRWOBAQSG-DJKKODMXSA-N
XLogP4.46
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid (CID 10071103) is 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2.
What is the InChIKey of 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is IADICFRWOBAQSG-DJKKODMXSA-N. The full InChI is InChI=1S/C25H18N2O5/c28-24(29)15-6-8-23-20(11-15)19(18-4-2-1-3-17(18)13-32-23)9-10-27-14-26-21-12-16(25(30)31)5-7-22(21)27/h1-9,11-12,14H,10,13H2,(H,28,29)(H,30,31)/b19-9+.
What are the key properties of 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid?
1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).