2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline

C27H24Cl2FN3 — CID 129043711

IUPAC2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline
SMILESCC/C=C(\C=C(/C)F)C(c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1)c1cncn1C
InChIInChI=1S/C27H24Cl2FN3/c1-4-8-19(13-17(2)30)24(23-15-31-16-33(23)3)20-11-12-22-21(14-20)26(28)25(27(29)32-22)18-9-6-5-7-10-18/h5-16,24H,4H2,1-3H3/b17-13+,19-8+
InChIKeyMAKBDFOJUMVSRU-UHHVOMDLSA-N
MW480.41 g/mol
LogP8.28
Rot. Bonds6

About 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline

2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline (PubChem CID 129043711) has the molecular formula C27H24Cl2FN3 and a molecular weight of 480.41 g/mol. Its IUPAC name is 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline.

Molecular Properties

Compound Name2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline
PubChem CID129043711
Molecular FormulaC27H24Cl2FN3
Molecular Weight480.41 g/mol
Exact Mass479.13
IUPAC Name2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline
SMILESCC/C=C(\C=C(/C)F)C(c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1)c1cncn1C
InChIInChI=1S/C27H24Cl2FN3/c1-4-8-19(13-17(2)30)24(23-15-31-16-33(23)3)20-11-12-22-21(14-20)26(28)25(27(29)32-22)18-9-6-5-7-10-18/h5-16,24H,4H2,1-3H3/b17-13+,19-8+
InChIKeyMAKBDFOJUMVSRU-UHHVOMDLSA-N
XLogP8.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline?
The IUPAC name of 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline (CID 129043711) is 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline.
What is the SMILES notation for 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline?
The canonical SMILES for 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline is CC/C=C(\C=C(/C)F)C(c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1)c1cncn1C.
What is the InChIKey of 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline?
The InChIKey is MAKBDFOJUMVSRU-UHHVOMDLSA-N. The full InChI is InChI=1S/C27H24Cl2FN3/c1-4-8-19(13-17(2)30)24(23-15-31-16-33(23)3)20-11-12-22-21(14-20)26(28)25(27(29)32-22)18-9-6-5-7-10-18/h5-16,24H,4H2,1-3H3/b17-13+,19-8+.
What are the key properties of 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline?
2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline has a molecular weight of 480.41 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(Z)-2-[(E)-2-fluoroprop-1-enyl]-1-(3-methylimidazol-4-yl)pent-2-enyl]-3-phenylquinoline is sourced from PubChem (CID 129043711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).