(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one

C23H27FN4O3 — CID 8684909

IUPAC(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2F)CC1
InChIInChI=1S/C23H27FN4O3/c1-4-26-11-13-27(14-12-26)20-9-7-18(16-19(20)24)23(29)10-6-17-5-8-21(25(2)3)22(15-17)28(30)31/h5-10,15-16H,4,11-14H2,1-3H3/b10-6+
InChIKeyGTLBQOBEWZRJTC-UXBLZVDNSA-N
MW426.49 g/mol
LogP3.84
Rot. Bonds7

About (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one (PubChem CID 8684909) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
PubChem CID8684909
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2F)CC1
InChIInChI=1S/C23H27FN4O3/c1-4-26-11-13-27(14-12-26)20-9-7-18(16-19(20)24)23(29)10-6-17-5-8-21(25(2)3)22(15-17)28(30)31/h5-10,15-16H,4,11-14H2,1-3H3/b10-6+
InChIKeyGTLBQOBEWZRJTC-UXBLZVDNSA-N
XLogP3.84
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 8684853
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 18270574
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one (CID 8684909) is (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one is CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2F)CC1.
What is the InChIKey of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one?
The InChIKey is GTLBQOBEWZRJTC-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-4-26-11-13-27(14-12-26)20-9-7-18(16-19(20)24)23(29)10-6-17-5-8-21(25(2)3)22(15-17)28(30)31/h5-10,15-16H,4,11-14H2,1-3H3/b10-6+.
What are the key properties of (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one has a molecular weight of 426.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one is sourced from PubChem (CID 8684909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).