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

C15H11NO4 — CID 8855195

IUPAC(E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO4/c17-14-7-4-11(5-8-14)6-9-15(18)12-2-1-3-13(10-12)16(19)20/h1-10,17H/b9-6+
InChIKeyHDEKZRPYUCKSRR-RMKNXTFCSA-N
MW269.26 g/mol
LogP3.20
Rot. Bonds4

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

(E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 8855195) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID8855195
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO4/c17-14-7-4-11(5-8-14)6-9-15(18)12-2-1-3-13(10-12)16(19)20/h1-10,17H/b9-6+
InChIKeyHDEKZRPYUCKSRR-RMKNXTFCSA-N
XLogP3.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 8855195) is (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is HDEKZRPYUCKSRR-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14-7-4-11(5-8-14)6-9-15(18)12-2-1-3-13(10-12)16(19)20/h1-10,17H/b9-6+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 269.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8855195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).