2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

C25H25ClN2O4 — CID 54219013

About 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (PubChem CID 54219013) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
• PubChem CID: 54219013
• Molecular Formula: C25H25ClN2O4
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.15
• IUPAC Name: 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
• SMILES: CCCCc1nc(Cl)c(CO)n1-c1ccc2c(c1)C(=CC(=O)O)c1ccccc1C(C)O2
• InChI: InChI=1S/C25H25ClN2O4/c1-3-4-9-23-27-25(26)21(14-29)28(23)16-10-11-22-20(12-16)19(13-24(30)31)18-8-6-5-7-17(18)15(2)32-22/h5-8,10-13,15,29H,3-4,9,14H2,1-2H3,(H,30,31)
• InChIKey: QBEYQULOVNGZRL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?

The IUPAC name of 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (CID 54219013) is 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.

What is the SMILES notation for 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?

The canonical SMILES for 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is CCCCc1nc(Cl)c(CO)n1-c1ccc2c(c1)C(=CC(=O)O)c1ccccc1C(C)O2.

What is the InChIKey of 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?

The InChIKey is QBEYQULOVNGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-3-4-9-23-27-25(26)21(14-29)28(23)16-10-11-22-20(12-16)19(13-24(30)31)18-8-6-5-7-17(18)15(2)32-22/h5-8,10-13,15,29H,3-4,9,14H2,1-2H3,(H,30,31).

What are the key properties of 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?

2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid has a molecular weight of 452.94 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is sourced from PubChem (CID 54219013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).