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

C25H27FN2 — CID 143153091

IUPAC2-[(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
SMILESC=C/C=C(C1=NCCN1)\C(CCc1c(C)ccc2c1=CC/C=C\C=C=2)=C(/C)F
InChIInChI=1S/C25H27FN2/c1-4-9-24(25-27-16-17-28-25)22(19(3)26)15-14-21-18(2)12-13-20-10-7-5-6-8-11-23(20)21/h4-7,9,11-13H,1,8,14-17H2,2-3H3,(H,27,28)/b6-5-,22-19+,23-11?,24-9+
InChIKeyLGAPOOXOPDYIAF-WTJXUTGBSA-N
MW374.50 g/mol
LogP3.96
Rot. Bonds6

About 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

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 (PubChem CID 143153091) has the molecular formula C25H27FN2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143153091
Molecular FormulaC25H27FN2
Molecular Weight374.50 g/mol
Exact Mass374.22
IUPAC Name2-[(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
SMILESC=C/C=C(C1=NCCN1)\C(CCc1c(C)ccc2c1=CC/C=C\C=C=2)=C(/C)F
InChIInChI=1S/C25H27FN2/c1-4-9-24(25-27-16-17-28-25)22(19(3)26)15-14-21-18(2)12-13-20-10-7-5-6-8-11-23(20)21/h4-7,9,11-13H,1,8,14-17H2,2-3H3,(H,27,28)/b6-5-,22-19+,23-11?,24-9+
InChIKeyLGAPOOXOPDYIAF-WTJXUTGBSA-N
XLogP3.96
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-[(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
(10Z)-N-ethyl-10-ethylidene-4-fluoro-3-methyl-8-azabicyclo[5.4.1]dodeca-1(12),2-dien-9-imine
CID 174020917
(5Z,7E)-7-(1,1-difluoroethyl)-2-[(2E,6E)-7-fluoro-6-methylocta-2,6-dien-3-yl]-4,9-dihydro-1H-1,3-diazonine
CID 144356641
2-cyclohexa-1,3-dien-1-yl-4,5-dihydro-1H-imidazole
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2-[(Z)-octadec-9-en-9-yl]-4,5-dihydro-1H-imidazole
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ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole
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2-(4-methylcyclohexa-1,3-dien-1-yl)-4,5-dihydro-1H-imidazole
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2-[(1E)-4-(4,5-dihydro-1H-imidazol-2-yl)cycloocta-1,3-dien-1-yl]-4,5-dihydro-1H-imidazole
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ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole
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(5Z)-N-ethyl-5-prop-2-enylidene-3,4-dihydro-2H-pyridin-6-amine
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CID 176921924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(C1=NCCN1)\C(CCc1c(C)ccc2c1=CC/C=C\C=C=2)=C(/C)F.
What is the InChIKey of 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?
The InChIKey is LGAPOOXOPDYIAF-WTJXUTGBSA-N. The full InChI is InChI=1S/C25H27FN2/c1-4-9-24(25-27-16-17-28-25)22(19(3)26)15-14-21-18(2)12-13-20-10-7-5-6-8-11-23(20)21/h4-7,9,11-13H,1,8,14-17H2,2-3H3,(H,27,28)/b6-5-,22-19+,23-11?,24-9+.
What are the key properties of 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?
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 has a molecular weight of 374.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143153091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).