4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol

C26H23Cl4FN2O — CID 138653535

About 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol

4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol (PubChem CID 138653535) has the molecular formula C26H23Cl4FN2O and a molecular weight of 540.29 g/mol. Its IUPAC name is 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol.

Molecular Properties

• Compound Name: 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol
• PubChem CID: 138653535
• Molecular Formula: C26H23Cl4FN2O
• Molecular Weight: 540.29 g/mol
• Exact Mass: 538.05
• IUPAC Name: 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol
• SMILES: C=C(NC1=C(C)CCC=C1F)c1cc(NC(=C)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1O
• InChI: InChI=1S/C26H23Cl4FN2O/c1-13-5-4-6-21(31)25(13)33-14(2)20-12-19(7-8-22(20)34)32-15(3)23-24(26(23,29)30)16-9-17(27)11-18(28)10-16/h6-12,23-24,32-34H,2-5H2,1H3
• InChIKey: RXZAHDYWMPETGQ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.29
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol?

The IUPAC name of 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol (CID 138653535) is 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol.

What is the SMILES notation for 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol?

The canonical SMILES for 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol is C=C(NC1=C(C)CCC=C1F)c1cc(NC(=C)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1O.

What is the InChIKey of 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol?

The InChIKey is RXZAHDYWMPETGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl4FN2O/c1-13-5-4-6-21(31)25(13)33-14(2)20-12-19(7-8-22(20)34)32-15(3)23-24(26(23,29)30)16-9-17(27)11-18(28)10-16/h6-12,23-24,32-34H,2-5H2,1H3.

What are the key properties of 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol?

4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol has a molecular weight of 540.29 g/mol, XLogP of 8.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol is sourced from PubChem (CID 138653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).