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

C17H15NO4 — CID 7515484

IUPAC(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO4/c1-12-6-8-14(11-16(12)18(20)21)17(19)9-7-13-4-3-5-15(10-13)22-2/h3-11H,1-2H3/b9-7+
InChIKeyVWDSGEBDLACRDW-VQHVLOKHSA-N
MW297.31 g/mol
LogP3.81
Rot. Bonds5

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

(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 7515484) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID7515484
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO4/c1-12-6-8-14(11-16(12)18(20)21)17(19)9-7-13-4-3-5-15(10-13)22-2/h3-11H,1-2H3/b9-7+
InChIKeyVWDSGEBDLACRDW-VQHVLOKHSA-N
XLogP3.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
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-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 7515484) is (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is VWDSGEBDLACRDW-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12-6-8-14(11-16(12)18(20)21)17(19)9-7-13-4-3-5-15(10-13)22-2/h3-11H,1-2H3/b9-7+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 297.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7515484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).