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

C23H17F2N3O6 — CID 71523377

IUPAC(3E,5E)-3,5-bis[(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([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+
InChIKeySCKXBVLYWLLALY-CZCYGEDCSA-N
MW469.40 g/mol
LogP4.24
Rot. Bonds5

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

(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (PubChem CID 71523377) has the molecular formula C23H17F2N3O6 and a molecular weight of 469.40 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
PubChem CID71523377
Molecular FormulaC23H17F2N3O6
Molecular Weight469.40 g/mol
Exact Mass469.11
IUPAC Name(3E,5E)-3,5-bis[(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([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+
InChIKeySCKXBVLYWLLALY-CZCYGEDCSA-N
XLogP4.24
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

b-AP15
CID 5351435
(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
CID 2407344
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
CID 161066316
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
3,5-Bis-(3-nitro-benzylidene)-1-propyl-piperidin-4-one
CID 2304584
(3Z,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
CID 2407341
N,N-dibutyl-3-(3-nitrophenyl)acrylamide
CID 5731313
(3E,5E)-1-methyl-3-[(3-nitrophenyl)methylidene]-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 145958336
(E)-N-benzyl-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 149352298
(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one
CID 155534324
1,4-Bis{3-nitrobenzoyl}-1,4-diazepane
CID 4156222
(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 71584436

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (CID 71523377) is (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(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([N+](=O)[O-])c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The InChIKey is SCKXBVLYWLLALY-CZCYGEDCSA-N. The full InChI is InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+.
What are the key properties of (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one has a molecular weight of 469.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one is sourced from PubChem (CID 71523377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).