methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate

C16H20NO5P — CID 102579858

IUPACmethyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
SMILESCCOP(=O)(C/C(=C\c1ccc(C#N)cc1)C(=O)OC)OCC
InChIInChI=1S/C16H20NO5P/c1-4-21-23(19,22-5-2)12-15(16(18)20-3)10-13-6-8-14(11-17)9-7-13/h6-10H,4-5,12H2,1-3H3/b15-10+
InChIKeyNFQBDQSLWTXKRN-XNTDXEJSSA-N
MW337.31 g/mol
LogP3.38
Rot. Bonds8

About methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate

methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate (PubChem CID 102579858) has the molecular formula C16H20NO5P and a molecular weight of 337.31 g/mol. Its IUPAC name is methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
PubChem CID102579858
Molecular FormulaC16H20NO5P
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Namemethyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
SMILESCCOP(=O)(C/C(=C\c1ccc(C#N)cc1)C(=O)OC)OCC
InChIInChI=1S/C16H20NO5P/c1-4-21-23(19,22-5-2)12-15(16(18)20-3)10-13-6-8-14(11-17)9-7-13/h6-10H,4-5,12H2,1-3H3/b15-10+
InChIKeyNFQBDQSLWTXKRN-XNTDXEJSSA-N
XLogP3.38
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-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 methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate (CID 102579858) is methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate is CCOP(=O)(C/C(=C\c1ccc(C#N)cc1)C(=O)OC)OCC.
What is the InChIKey of methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate?
The InChIKey is NFQBDQSLWTXKRN-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H20NO5P/c1-4-21-23(19,22-5-2)12-15(16(18)20-3)10-13-6-8-14(11-17)9-7-13/h6-10H,4-5,12H2,1-3H3/b15-10+.
What are the key properties of methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate?
methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate has a molecular weight of 337.31 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate is sourced from PubChem (CID 102579858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).