methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate

C14H19O6P — CID 10686700

IUPACmethyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(CP(=O)(OC)OC)c1
InChIInChI=1S/C14H19O6P/c1-17-9-13(14(15)18-2)12-7-5-6-11(8-12)10-21(16,19-3)20-4/h5-9H,10H2,1-4H3/b13-9+
InChIKeyUNEPLACPLVSVNF-UKTHLTGXSA-N
MW314.27 g/mol
LogP2.83
Rot. Bonds7

About methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate (PubChem CID 10686700) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate
PubChem CID10686700
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Namemethyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(CP(=O)(OC)OC)c1
InChIInChI=1S/C14H19O6P/c1-17-9-13(14(15)18-2)12-7-5-6-11(8-12)10-21(16,19-3)20-4/h5-9H,10H2,1-4H3/b13-9+
InChIKeyUNEPLACPLVSVNF-UKTHLTGXSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
CID 54308032
methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
CID 88524276
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
3,5-bis(dimethoxyphosphorylmethyl)benzoic acid
CID 15881526
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 154345882
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate (CID 10686700) is methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cccc(CP(=O)(OC)OC)c1.
What is the InChIKey of methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate?
The InChIKey is UNEPLACPLVSVNF-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H19O6P/c1-17-9-13(14(15)18-2)12-7-5-6-11(8-12)10-21(16,19-3)20-4/h5-9H,10H2,1-4H3/b13-9+.
What are the key properties of methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate has a molecular weight of 314.27 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 10686700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).