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

C16H23O5P — CID 15262990

IUPACmethyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOP(=O)(C/C(=C\c1ccc(C)cc1)C(=O)OC)OCC
InChIInChI=1S/C16H23O5P/c1-5-20-22(18,21-6-2)12-15(16(17)19-4)11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/b15-11+
InChIKeyCCGVYBTZZBYXLV-RVDMUPIBSA-N
MW326.33 g/mol
LogP3.82
Rot. Bonds8

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

methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 15262990) has the molecular formula C16H23O5P and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
PubChem CID15262990
Molecular FormulaC16H23O5P
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Namemethyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOP(=O)(C/C(=C\c1ccc(C)cc1)C(=O)OC)OCC
InChIInChI=1S/C16H23O5P/c1-5-20-22(18,21-6-2)12-15(16(17)19-4)11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/b15-11+
InChIKeyCCGVYBTZZBYXLV-RVDMUPIBSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)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

Related Compounds

methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
CID 102579858
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
CID 177399962
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E,2E)-2-ethylidene-5-(4-methylphenyl)pent-4-enoate
CID 11665797

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate (CID 15262990) is methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate is CCOP(=O)(C/C(=C\c1ccc(C)cc1)C(=O)OC)OCC.
What is the InChIKey of methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is CCGVYBTZZBYXLV-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H23O5P/c1-5-20-22(18,21-6-2)12-15(16(17)19-4)11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/b15-11+.
What are the key properties of methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate?
methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 326.33 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 15262990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).