[2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid

C29H33BrCl2N4O6 — CID 173091736

About [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid

[2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid (PubChem CID 173091736) has the molecular formula C29H33BrCl2N4O6 and a molecular weight of 684.41 g/mol. Its IUPAC name is [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
• PubChem CID: 173091736
• Molecular Formula: C29H33BrCl2N4O6
• Molecular Weight: 684.41 g/mol
• Exact Mass: 682.10
• IUPAC Name: [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
• SMILES: C=CCOc1ccc(C(CC(=O)NC(=NC(=O)O)C(c2cc(Cl)c(NC(=O)CBr)c(Cl)c2)C(C)(C)C)=NOCC)cc1
• InChI: InChI=1S/C29H33BrCl2N4O6/c1-6-12-41-19-10-8-17(9-11-19)22(36-42-7-2)15-23(37)34-27(35-28(39)40)25(29(3,4)5)18-13-20(31)26(21(32)14-18)33-24(38)16-30/h6,8-11,13-14,25H,1,7,12,15-16H2,2-5H3,(H,33,38)(H,39,40)(H,34,35,37)
• InChIKey: ORGRRQCKVMSIPS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.41
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?

The IUPAC name of [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid (CID 173091736) is [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid.

What is the SMILES notation for [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?

The canonical SMILES for [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid is C=CCOc1ccc(C(CC(=O)NC(=NC(=O)O)C(c2cc(Cl)c(NC(=O)CBr)c(Cl)c2)C(C)(C)C)=NOCC)cc1.

What is the InChIKey of [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?

The InChIKey is ORGRRQCKVMSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrCl2N4O6/c1-6-12-41-19-10-8-17(9-11-19)22(36-42-7-2)15-23(37)34-27(35-28(39)40)25(29(3,4)5)18-13-20(31)26(21(32)14-18)33-24(38)16-30/h6,8-11,13-14,25H,1,7,12,15-16H2,2-5H3,(H,33,38)(H,39,40)(H,34,35,37).

What are the key properties of [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?

[2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid has a molecular weight of 684.41 g/mol, XLogP of 7.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid is sourced from PubChem (CID 173091736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).