(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid

C29H36Cl3NO2 — CID 176747050

About (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid

(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid (PubChem CID 176747050) has the molecular formula C29H36Cl3NO2 and a molecular weight of 536.97 g/mol. Its IUPAC name is (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid
• PubChem CID: 176747050
• Molecular Formula: C29H36Cl3NO2
• Molecular Weight: 536.97 g/mol
• Exact Mass: 535.18
• IUPAC Name: (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid
• SMILES: CCCCN1/C(=C/C=C2\CC(C(C)(C)C)CC(/C=C(\Cl)C(=O)O)=C2Cl)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C29H36Cl3NO2/c1-7-8-13-33-24-11-10-21(30)17-22(24)29(5,6)25(33)12-9-18-14-20(28(2,3)4)15-19(26(18)32)16-23(31)27(34)35/h9-12,16-17,20H,7-8,13-15H2,1-6H3,(H,34,35)/b18-9+,23-16-,25-12+
• InChIKey: ITMUZNAEVBRSPA-HFDUVMHUSA-N
• XLogP: 9.20
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid?

The IUPAC name of (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid (CID 176747050) is (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid is CCCCN1/C(=C/C=C2\CC(C(C)(C)C)CC(/C=C(\Cl)C(=O)O)=C2Cl)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid?

The InChIKey is ITMUZNAEVBRSPA-HFDUVMHUSA-N. The full InChI is InChI=1S/C29H36Cl3NO2/c1-7-8-13-33-24-11-10-21(30)17-22(24)29(5,6)25(33)12-9-18-14-20(28(2,3)4)15-19(26(18)32)16-23(31)27(34)35/h9-12,16-17,20H,7-8,13-15H2,1-6H3,(H,34,35)/b18-9+,23-16-,25-12+.

What are the key properties of (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid?

(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid has a molecular weight of 536.97 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid is sourced from PubChem (CID 176747050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).