methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate

C16H23O8P — CID 134693477

IUPACmethyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)C=C(c1cc(C(=O)OC)oc1C)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O8P/c1-6-21-15(17)10-14(25(19,22-7-2)23-8-3)12-9-13(16(18)20-5)24-11(12)4/h9-10H,6-8H2,1-5H3
InChIKeyMLEPCFOFFSRRCR-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.54
Rot. Bonds9

About methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate

methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate (PubChem CID 134693477) has the molecular formula C16H23O8P and a molecular weight of 374.33 g/mol. Its IUPAC name is methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate
PubChem CID134693477
Molecular FormulaC16H23O8P
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)C=C(c1cc(C(=O)OC)oc1C)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O8P/c1-6-21-15(17)10-14(25(19,22-7-2)23-8-3)12-9-13(16(18)20-5)24-11(12)4/h9-10H,6-8H2,1-5H3
InChIKeyMLEPCFOFFSRRCR-UHFFFAOYSA-N
XLogP3.54
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
CID 177389872
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
ethyl (Z)-3-(2,5-dimethylfuran-3-yl)-3-phenylprop-2-enoate
CID 102479878
ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
CID 102409893
methyl 5-diethoxyphosphoryloxyfuran-2-carboxylate
CID 134693338
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
CID 70595910
ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
CID 170872119
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate (CID 134693477) is methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate is CCOC(=O)C=C(c1cc(C(=O)OC)oc1C)P(=O)(OCC)OCC.
What is the InChIKey of methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate?
The InChIKey is MLEPCFOFFSRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O8P/c1-6-21-15(17)10-14(25(19,22-7-2)23-8-3)12-9-13(16(18)20-5)24-11(12)4/h9-10H,6-8H2,1-5H3.
What are the key properties of methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate?
methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate has a molecular weight of 374.33 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-diethoxyphosphoryl-3-ethoxy-3-oxoprop-1-enyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 134693477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).