[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate

C17H18NO5P — CID 141361704

IUPAC[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18NO5P/c1-14(2)17(19)21-18(3)24(20,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,1H2,2-3H3
InChIKeyXDTHWUJULQFSGC-UHFFFAOYSA-N
MW347.31 g/mol
LogP4.22
Rot. Bonds7

About [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate

[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate (PubChem CID 141361704) has the molecular formula C17H18NO5P and a molecular weight of 347.31 g/mol. Its IUPAC name is [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate
PubChem CID141361704
Molecular FormulaC17H18NO5P
Molecular Weight347.31 g/mol
Exact Mass347.09
IUPAC Name[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18NO5P/c1-14(2)17(19)21-18(3)24(20,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,1H2,2-3H3
InChIKeyXDTHWUJULQFSGC-UHFFFAOYSA-N
XLogP4.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate?
The IUPAC name of [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate (CID 141361704) is [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate.
What is the SMILES notation for [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate?
The canonical SMILES for [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate is C=C(C)C(=O)ON(C)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate?
The InChIKey is XDTHWUJULQFSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO5P/c1-14(2)17(19)21-18(3)24(20,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,1H2,2-3H3.
What are the key properties of [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate?
[diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate has a molecular weight of 347.31 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenoxyphosphoryl(methyl)amino] 2-methylprop-2-enoate is sourced from PubChem (CID 141361704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).