2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole

C23H26ClFN2 — CID 143153201

IUPAC2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole
SMILESC/C=C\C=C(C1=NCCN1)/C(=C/Cl)CCC1=CC=CC(F)C2=C1CCC=C2
InChIInChI=1S/C23H26ClFN2/c1-2-3-8-20(23-26-14-15-27-23)18(16-24)13-12-17-7-6-11-22(25)21-10-5-4-9-19(17)21/h2-3,5-8,10-11,16,22H,4,9,12-15H2,1H3,(H,26,27)/b3-2-,18-16+,20-8+
InChIKeyJFAHZRXFHJQQDW-JPMJFUGESA-N
MW384.93 g/mol
LogP5.87
Rot. Bonds6

About 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole

2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole (PubChem CID 143153201) has the molecular formula C23H26ClFN2 and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole
PubChem CID143153201
Molecular FormulaC23H26ClFN2
Molecular Weight384.93 g/mol
Exact Mass384.18
IUPAC Name2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole
SMILESC/C=C\C=C(C1=NCCN1)/C(=C/Cl)CCC1=CC=CC(F)C2=C1CCC=C2
InChIInChI=1S/C23H26ClFN2/c1-2-3-8-20(23-26-14-15-27-23)18(16-24)13-12-17-7-6-11-22(25)21-10-5-4-9-19(17)21/h2-3,5-8,10-11,16,22H,4,9,12-15H2,1H3,(H,26,27)/b3-2-,18-16+,20-8+
InChIKeyJFAHZRXFHJQQDW-JPMJFUGESA-N
XLogP5.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole with MolForge

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Related Compounds

2-[(4E,6Z)-8-chloro-1-(1-fluoro-1,2-dihydrobenzo[7]annulen-4-yl)-3-methylideneocta-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole
CID 143153255
2-[(3E,5E)-6-fluoro-5-[2-[(7Z)-2-methyl-9H-benzo[8]annulen-1-yl]ethyl]hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-imidazole
CID 143153091

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole (CID 143153201) is 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole is C/C=C\C=C(C1=NCCN1)/C(=C/Cl)CCC1=CC=CC(F)C2=C1CCC=C2.
What is the InChIKey of 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is JFAHZRXFHJQQDW-JPMJFUGESA-N. The full InChI is InChI=1S/C23H26ClFN2/c1-2-3-8-20(23-26-14-15-27-23)18(16-24)13-12-17-7-6-11-22(25)21-10-5-4-9-19(17)21/h2-3,5-8,10-11,16,22H,4,9,12-15H2,1H3,(H,26,27)/b3-2-,18-16+,20-8+.
What are the key properties of 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole?
2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 384.93 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,4E,6Z)-3-(chloromethylidene)-1-(9-fluoro-4,9-dihydro-3H-benzo[7]annulen-5-yl)octa-4,6-dien-4-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 143153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).