(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

C17H16NO6P — CID 10761039

IUPAC(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESCOP(=O)(OC)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16NO6P/c1-23-25(22,24-2)16(17(19)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)18(20)21/h3-12H,1-2H3/b16-12+
InChIKeyVPZARRNIYMVOPW-FOWTUZBSSA-N
MW361.29 g/mol
LogP4.30
Rot. Bonds7

About (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 10761039) has the molecular formula C17H16NO6P and a molecular weight of 361.29 g/mol. Its IUPAC name is (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID10761039
Molecular FormulaC17H16NO6P
Molecular Weight361.29 g/mol
Exact Mass361.07
IUPAC Name(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESCOP(=O)(OC)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16NO6P/c1-23-25(22,24-2)16(17(19)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)18(20)21/h3-12H,1-2H3/b16-12+
InChIKeyVPZARRNIYMVOPW-FOWTUZBSSA-N
XLogP4.30
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
CID 85439668
4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile
CID 122394359
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
2-(dimethylamino)ethyl (Z)-3-(4-nitrophenyl)-2-phenylprop-2-enoate
CID 6857977
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one
CID 146167167

Frequently Asked Questions

What is the IUPAC name of (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (CID 10761039) is (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is COP(=O)(OC)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is VPZARRNIYMVOPW-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H16NO6P/c1-23-25(22,24-2)16(17(19)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)18(20)21/h3-12H,1-2H3/b16-12+.
What are the key properties of (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 361.29 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-dimethoxyphosphoryl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 10761039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).