(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C15H11NO5 — CID 19540641

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H11NO5/c17-12-6-7-13(15(19)9-12)14(18)8-3-10-1-4-11(5-2-10)16(20)21/h1-9,17,19H/b8-3+
InChIKeyXRAHHIWSKGILGK-FPYGCLRLSA-N
MW285.26 g/mol
LogP2.90
Rot. Bonds4

About (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 19540641) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID19540641
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H11NO5/c17-12-6-7-13(15(19)9-12)14(18)8-3-10-1-4-11(5-2-10)16(20)21/h1-9,17,19H/b8-3+
InChIKeyXRAHHIWSKGILGK-FPYGCLRLSA-N
XLogP2.90
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenyl)ethan-1-one
CID 289658
5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
Methanone, (2,4-dihydroxyphenyl)[4-(dimethylamino)phenyl]-
CID 825840
4'-Nitro-5-hydroxyflavone
CID 11098040
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 886419
7-Hydroxy-4'-nitroisoflavone
CID 7454026
(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 940606
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 5815007
(2E)-3-(3-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5834620
(E)-3-(4-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 9974713
Ethanone, 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)-
CID 931556
(2E)-1-(2-Hydroxyphenyl)-3-(4-nitrophenyl)-2-propen-1-one
CID 5372977

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 19540641) is (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is XRAHHIWSKGILGK-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H11NO5/c17-12-6-7-13(15(19)9-12)14(18)8-3-10-1-4-11(5-2-10)16(20)21/h1-9,17,19H/b8-3+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 285.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19540641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).