methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate

C20H18O8 — CID 168600502

IUPACmethyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)o1
InChIInChI=1S/C20H18O8/c1-20(2)27-17(21)14(18(22)28-20)10-12-6-4-5-7-15(12)25-11-13-8-9-16(26-13)19(23)24-3/h4-10H,11H2,1-3H3
InChIKeyTXCREPXXAYLXML-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.86
Rot. Bonds5

About methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 168600502) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID168600502
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Namemethyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)o1
InChIInChI=1S/C20H18O8/c1-20(2)27-17(21)14(18(22)28-20)10-12-6-4-5-7-15(12)25-11-13-8-9-16(26-13)19(23)24-3/h4-10H,11H2,1-3H3
InChIKeyTXCREPXXAYLXML-UHFFFAOYSA-N
XLogP2.86
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 47013724
ethyl 5-[(2-formylphenoxy)methyl]furan-2-carboxylate
CID 28913574
methyl 5-[[(4Z)-4-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6077116
methyl 5-[[5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3671420
methyl 5-[[5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5126221
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
5-[(2-prop-1-enylphenoxy)methyl]furan-2-carboxylic acid
CID 659897
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
methyl 5-[(2-acetyl-4-fluorophenoxy)methyl]furan-2-carboxylate
CID 112787676
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913563
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate (CID 168600502) is methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)o1.
What is the InChIKey of methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is TXCREPXXAYLXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-20(2)27-17(21)14(18(22)28-20)10-12-6-4-5-7-15(12)25-11-13-8-9-16(26-13)19(23)24-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 168600502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).