8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid

C46H67ClN2O4 — CID 177403006

About 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid

8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid (PubChem CID 177403006) has the molecular formula C46H67ClN2O4 and a molecular weight of 747.50 g/mol. Its IUPAC name is 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid
• PubChem CID: 177403006
• Molecular Formula: C46H67ClN2O4
• Molecular Weight: 747.50 g/mol
• Exact Mass: 746.48
• IUPAC Name: 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid
• SMILES: CCCCCCCCC1(CCCCCCCC)/C(=C\C=C2/CC(CC)CC(/C=C(\C#N)C(=O)O)=C2Cl)N(CCCCCCCC(=O)O)c2ccccc21
• InChI: InChI=1S/C46H67ClN2O4/c1-4-7-9-11-15-21-29-46(30-22-16-12-10-8-5-2)40-24-19-20-25-41(40)49(31-23-17-13-14-18-26-43(50)51)42(46)28-27-37-32-36(6-3)33-38(44(37)47)34-39(35-48)45(52)53/h19-20,24-25,27-28,34,36H,4-18,21-23,26,29-33H2,1-3H3,(H,50,51)(H,52,53)/b37-27+,39-34+,42-28+
• InChIKey: YYVQYTLFYQCMSU-UCCFQBAJSA-N
• XLogP: 13.33
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.50
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid?

The IUPAC name of 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid (CID 177403006) is 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid.

What is the SMILES notation for 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid?

The canonical SMILES for 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid is CCCCCCCCC1(CCCCCCCC)/C(=C\C=C2/CC(CC)CC(/C=C(\C#N)C(=O)O)=C2Cl)N(CCCCCCCC(=O)O)c2ccccc21.

What is the InChIKey of 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid?

The InChIKey is YYVQYTLFYQCMSU-UCCFQBAJSA-N. The full InChI is InChI=1S/C46H67ClN2O4/c1-4-7-9-11-15-21-29-46(30-22-16-12-10-8-5-2)40-24-19-20-25-41(40)49(31-23-17-13-14-18-26-43(50)51)42(46)28-27-37-32-36(6-3)33-38(44(37)47)34-39(35-48)45(52)53/h19-20,24-25,27-28,34,36H,4-18,21-23,26,29-33H2,1-3H3,(H,50,51)(H,52,53)/b37-27+,39-34+,42-28+.

What are the key properties of 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid?

8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid has a molecular weight of 747.50 g/mol, XLogP of 13.33, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid is sourced from PubChem (CID 177403006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).