[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C24H14F5NO2 — CID 24886637

IUPAC[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(ON=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14F5NO2/c25-19-18(20(26)22(28)23(29)21(19)27)24(31)32-30-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
InChIKeyALPMOPISHKLNGB-PHEQNACWSA-N
MW443.37 g/mol
LogP6.32
Rot. Bonds6

About [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 24886637) has the molecular formula C24H14F5NO2 and a molecular weight of 443.37 g/mol. Its IUPAC name is [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID24886637
Molecular FormulaC24H14F5NO2
Molecular Weight443.37 g/mol
Exact Mass443.09
IUPAC Name[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(ON=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14F5NO2/c25-19-18(20(26)22(28)23(29)21(19)27)24(31)32-30-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
InChIKeyALPMOPISHKLNGB-PHEQNACWSA-N
XLogP6.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 24886637) is [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate is O=C(ON=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is ALPMOPISHKLNGB-PHEQNACWSA-N. The full InChI is InChI=1S/C24H14F5NO2/c25-19-18(20(26)22(28)23(29)21(19)27)24(31)32-30-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+.
What are the key properties of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 443.37 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 24886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).