(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one

C24H20F2N2O4 — CID 121449275

IUPAC(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c(C)c2)C1
InChIInChI=1S/C24H20F2N2O4/c1-3-23(29)27-9-8-18(11-17-5-7-21(26)22(13-17)28(31)32)24(30)19(14-27)12-16-4-6-20(25)15(2)10-16/h3-7,10-13H,1,8-9,14H2,2H3/b18-11+,19-12+
InChIKeyKPZCKHSHAXRBJD-GDAWTGGTSA-N
MW438.43 g/mol
LogP4.64
Rot. Bonds4

About (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one

(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (PubChem CID 121449275) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
PubChem CID121449275
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c(C)c2)C1
InChIInChI=1S/C24H20F2N2O4/c1-3-23(29)27-9-8-18(11-17-5-7-21(26)22(13-17)28(31)32)24(30)19(14-27)12-16-4-6-20(25)15(2)10-16/h3-7,10-13H,1,8-9,14H2,2H3/b18-11+,19-12+
InChIKeyKPZCKHSHAXRBJD-GDAWTGGTSA-N
XLogP4.64
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The IUPAC name of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (CID 121449275) is (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.
What is the SMILES notation for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The canonical SMILES for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one is C=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c(C)c2)C1.
What is the InChIKey of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The InChIKey is KPZCKHSHAXRBJD-GDAWTGGTSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-3-23(29)27-9-8-18(11-17-5-7-21(26)22(13-17)28(31)32)24(30)19(14-27)12-16-4-6-20(25)15(2)10-16/h3-7,10-13H,1,8-9,14H2,2H3/b18-11+,19-12+.
What are the key properties of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one has a molecular weight of 438.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one is sourced from PubChem (CID 121449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).