2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C27H24N2O3 — CID 10251769

IUPAC2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C
InChIInChI=1S/C27H24N2O3/c1-17-11-24-25(12-18(17)2)29(16-28-24)10-9-22-21-6-4-3-5-20(21)15-32-26-8-7-19(13-23(22)26)14-27(30)31/h3-9,11-13,16H,10,14-15H2,1-2H3,(H,30,31)/b22-9+
InChIKeyKRGDODMQPWYVPR-LSFURLLWSA-N
MW424.50 g/mol
LogP5.30
Rot. Bonds4

About 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 10251769) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID10251769
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C
InChIInChI=1S/C27H24N2O3/c1-17-11-24-25(12-18(17)2)29(16-28-24)10-9-22-21-6-4-3-5-20(21)15-32-26-8-7-19(13-23(22)26)14-27(30)31/h3-9,11-13,16H,10,14-15H2,1-2H3,(H,30,31)/b22-9+
InChIKeyKRGDODMQPWYVPR-LSFURLLWSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 10251769) is 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C.
What is the InChIKey of 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is KRGDODMQPWYVPR-LSFURLLWSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-17-11-24-25(12-18(17)2)29(16-28-24)10-9-22-21-6-4-3-5-20(21)15-32-26-8-7-19(13-23(22)26)14-27(30)31/h3-9,11-13,16H,10,14-15H2,1-2H3,(H,30,31)/b22-9+.
What are the key properties of 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 10251769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).