(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one

C18H10F4N6O — CID 5379566

IUPAC(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one
SMILESC/C(=C\c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)C(=O)/C=C/c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H10F4N6O/c1-9(13(29)7-4-10-2-5-11(6-3-10)25-27-23)8-12-14(19)16(21)18(26-28-24)17(22)15(12)20/h2-8H,1H3/b7-4+,9-8+
InChIKeyCJNTTZHEHQZRLJ-NUXDXBQRSA-N
MW402.31 g/mol
LogP6.81
Rot. Bonds6

About (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one

(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one (PubChem CID 5379566) has the molecular formula C18H10F4N6O and a molecular weight of 402.31 g/mol. Its IUPAC name is (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one
PubChem CID5379566
Molecular FormulaC18H10F4N6O
Molecular Weight402.31 g/mol
Exact Mass402.09
IUPAC Name(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one
SMILESC/C(=C\c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)C(=O)/C=C/c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H10F4N6O/c1-9(13(29)7-4-10-2-5-11(6-3-10)25-27-23)8-12-14(19)16(21)18(26-28-24)17(22)15(12)20/h2-8H,1H3/b7-4+,9-8+
InChIKeyCJNTTZHEHQZRLJ-NUXDXBQRSA-N
XLogP6.81
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one (CID 5379566) is (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one is C/C(=C\c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)C(=O)/C=C/c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one?
The InChIKey is CJNTTZHEHQZRLJ-NUXDXBQRSA-N. The full InChI is InChI=1S/C18H10F4N6O/c1-9(13(29)7-4-10-2-5-11(6-3-10)25-27-23)8-12-14(19)16(21)18(26-28-24)17(22)15(12)20/h2-8H,1H3/b7-4+,9-8+.
What are the key properties of (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one?
(1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one has a molecular weight of 402.31 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-(4-azidophenyl)-1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-methylpenta-1,4-dien-3-one is sourced from PubChem (CID 5379566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).