(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one

C21H13ClN2O6 — CID 10717249

IUPAC(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN2O6/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-7-17(8-2-14)23(26)27)30-19-11-9-18(10-12-19)24(28)29/h1-13H/b20-13+
InChIKeyJAJIPBNBBZKBDG-DEDYPNTBSA-N
MW424.80 g/mol
LogP5.46
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 10717249) has the molecular formula C21H13ClN2O6 and a molecular weight of 424.80 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID10717249
Molecular FormulaC21H13ClN2O6
Molecular Weight424.80 g/mol
Exact Mass424.05
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN2O6/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-7-17(8-2-14)23(26)27)30-19-11-9-18(10-12-19)24(28)29/h1-13H/b20-13+
InChIKeyJAJIPBNBBZKBDG-DEDYPNTBSA-N
XLogP5.46
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
CID 10547767
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
CID 10741745
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
N-bis(4-chlorophenoxy)phosphoryl-4-nitrobenzamide
CID 2303956
(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
CID 151686530
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
CID 70381437
CID 70381437
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one (CID 10717249) is (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JAJIPBNBBZKBDG-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13ClN2O6/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-7-17(8-2-14)23(26)27)30-19-11-9-18(10-12-19)24(28)29/h1-13H/b20-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 424.80 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 10717249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).