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

C21H14ClNO4 — CID 10547767

IUPAC(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1Cl)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H14ClNO4/c22-19-9-5-4-8-16(19)14-20(21(24)15-6-2-1-3-7-15)27-18-12-10-17(11-13-18)23(25)26/h1-14H/b20-14+
InChIKeyBDOVRILBHCQRJV-XSFVSMFZSA-N
MW379.80 g/mol
LogP5.55
Rot. Bonds6

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

(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one (PubChem CID 10547767) has the molecular formula C21H14ClNO4 and a molecular weight of 379.80 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
PubChem CID10547767
Molecular FormulaC21H14ClNO4
Molecular Weight379.80 g/mol
Exact Mass379.06
IUPAC Name(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1Cl)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H14ClNO4/c22-19-9-5-4-8-16(19)14-20(21(24)15-6-2-1-3-7-15)27-18-12-10-17(11-13-18)23(25)26/h1-14H/b20-14+
InChIKeyBDOVRILBHCQRJV-XSFVSMFZSA-N
XLogP5.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.80
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
CID 10741745
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
guanidine;(4-nitrophenyl) benzoate
CID 68771606
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
CID 70215465
O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate
CID 54305346
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305
1-chloro-2-[(E)-2-fluoro-2-(3-nitrophenyl)ethenyl]benzene
CID 11529210

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one (CID 10547767) is (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one is O=C(/C(=C\c1ccccc1Cl)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one?
The InChIKey is BDOVRILBHCQRJV-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H14ClNO4/c22-19-9-5-4-8-16(19)14-20(21(24)15-6-2-1-3-7-15)27-18-12-10-17(11-13-18)23(25)26/h1-14H/b20-14+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one?
(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one has a molecular weight of 379.80 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 10547767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).