(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one

C21H14BrNO5 — CID 10741745

IUPAC(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO5/c22-16-7-5-14(6-8-16)21(25)20(13-15-3-1-2-4-19(15)24)28-18-11-9-17(10-12-18)23(26)27/h1-13,24H/b20-13+
InChIKeyIGTKOROFKNZTEB-DEDYPNTBSA-N
MW440.25 g/mol
LogP5.37
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one (PubChem CID 10741745) has the molecular formula C21H14BrNO5 and a molecular weight of 440.25 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
PubChem CID10741745
Molecular FormulaC21H14BrNO5
Molecular Weight440.25 g/mol
Exact Mass439.01
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO5/c22-16-7-5-14(6-8-16)21(25)20(13-15-3-1-2-4-19(15)24)28-18-11-9-17(10-12-18)23(26)27/h1-13,24H/b20-13+
InChIKeyIGTKOROFKNZTEB-DEDYPNTBSA-N
XLogP5.37
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
(Z)-2-(4-bromophenoxy)-3-(3-nitrophenyl)prop-2-enamide
CID 132591993
(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
CID 70215465
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-bromobenzoate
CID 532492
(Z)-2-(4-bromophenoxy)-3-(3-nitrophenyl)prop-2-enehydrazide
CID 132591997
guanidine;(4-nitrophenyl) benzoate
CID 68771606

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one (CID 10741745) is (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one is O=C(/C(=C\c1ccccc1O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one?
The InChIKey is IGTKOROFKNZTEB-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H14BrNO5/c22-16-7-5-14(6-8-16)21(25)20(13-15-3-1-2-4-19(15)24)28-18-11-9-17(10-12-18)23(26)27/h1-13,24H/b20-13+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one has a molecular weight of 440.25 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one is sourced from PubChem (CID 10741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).