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

C23H24ClFN2 — CID 143153255

IUPAC2-[(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
SMILESC=C(CCC1=CCC(F)C2=C1C=C=CC=C2)/C(=C\C=C/CCl)C1=NCCN1
InChIInChI=1S/C23H24ClFN2/c1-17(19(7-5-6-14-24)23-26-15-16-27-23)10-11-18-12-13-22(25)21-9-4-2-3-8-20(18)21/h2,4-9,12,22H,1,10-11,13-16H2,(H,26,27)/b6-5-,19-7+
InChIKeyKRFHSCOEEVRASR-RTCKQPGJSA-N
MW382.91 g/mol
LogP5.29
Rot. Bonds7

About 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

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 (PubChem CID 143153255) has the molecular formula C23H24ClFN2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143153255
Molecular FormulaC23H24ClFN2
Molecular Weight382.91 g/mol
Exact Mass382.16
IUPAC Name2-[(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
SMILESC=C(CCC1=CCC(F)C2=C1C=C=CC=C2)/C(=C\C=C/CCl)C1=NCCN1
InChIInChI=1S/C23H24ClFN2/c1-17(19(7-5-6-14-24)23-26-15-16-27-23)10-11-18-12-13-22(25)21-9-4-2-3-8-20(18)21/h2,4-9,12,22H,1,10-11,13-16H2,(H,26,27)/b6-5-,19-7+
InChIKeyKRFHSCOEEVRASR-RTCKQPGJSA-N
XLogP5.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC1=CCC(F)C2=C1C=C=CC=C2)/C(=C\C=C/CCl)C1=NCCN1.
What is the InChIKey of 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?
The InChIKey is KRFHSCOEEVRASR-RTCKQPGJSA-N. The full InChI is InChI=1S/C23H24ClFN2/c1-17(19(7-5-6-14-24)23-26-15-16-27-23)10-11-18-12-13-22(25)21-9-4-2-3-8-20(18)21/h2,4-9,12,22H,1,10-11,13-16H2,(H,26,27)/b6-5-,19-7+.
What are the key properties of 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?
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 has a molecular weight of 382.91 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143153255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).