Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C₃₉H₄₂BrF₃N₂O₄ — CID 156731120

About Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 156731120) has the molecular formula C₃₉H₄₂BrF₃N₂O₄ and a molecular weight of 739.67 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 156731120
• Molecular Formula: C₃₉H₄₂BrF₃N₂O₄
• Molecular Weight: 739.67 g/mol
• Exact Mass: 738.23
• IUPAC Name: tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: CC/C(C)=C(/C=C\C=C(/C)OCc1ccc(Br)cc1F)c1cc(F)c(Cc2nc3ccc(C(=O)OC(C)(C)C)cc3n2CCOC)cc1F
• InChI: InChI=1S/C39H42BrF3N2O4/c1-8-24(2)30(11-9-10-25(3)48-23-27-12-14-29(40)21-32(27)41)31-22-33(42)28(18-34(31)43)20-37-44-35-15-13-26(38(46)49-39(4,5)6)19-36(35)45(37)16-17-47-7/h9-15,18-19,21-22H,8,16-17,20,23H2,1-7H3/b11-9-,25-10+,30-24-
• InChIKey: KKETVXLLYJMRIQ-SKBFHLMTSA-N
• XLogP: 10.27
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.67
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 156731120) is tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is CC/C(C)=C(/C=C\C=C(/C)OCc1ccc(Br)cc1F)c1cc(F)c(Cc2nc3ccc(C(=O)OC(C)(C)C)cc3n2CCOC)cc1F.

What is the InChIKey of Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is KKETVXLLYJMRIQ-SKBFHLMTSA-N. The full InChI is InChI=1S/C39H42BrF3N2O4/c1-8-24(2)30(11-9-10-25(3)48-23-27-12-14-29(40)21-32(27)41)31-22-33(42)28(18-34(31)43)20-37-44-35-15-13-26(38(46)49-39(4,5)6)19-36(35)45(37)16-17-47-7/h9-15,18-19,21-22H,8,16-17,20,23H2,1-7H3/b11-9-,25-10+,30-24-.

What are the key properties of Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 739.67 g/mol, XLogP of 10.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156731120 — identifiers, structure, computed properties (public domain)

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