dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate

C17H18O7 — CID 71605489

IUPACdimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C1=C(OC)OCC1=O)c1ccccc1
InChIInChI=1S/C17H18O7/c1-21-15(19)14(16(20)22-2)12(10-7-5-4-6-8-10)13-11(18)9-24-17(13)23-3/h4-8,12,14H,9H2,1-3H3
InChIKeyKPLIOEBWXAQKSN-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.19
Rot. Bonds6

About dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate

dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate (PubChem CID 71605489) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate
PubChem CID71605489
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namedimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C1=C(OC)OCC1=O)c1ccccc1
InChIInChI=1S/C17H18O7/c1-21-15(19)14(16(20)22-2)12(10-7-5-4-6-8-10)13-11(18)9-24-17(13)23-3/h4-8,12,14H,9H2,1-3H3
InChIKeyKPLIOEBWXAQKSN-UHFFFAOYSA-N
XLogP1.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 2-[(4-hydroxy-5,5-dimethyl-2-oxo-1H-pyrrol-3-yl)-phenylmethyl]-3-oxobutanoate
CID 102351901
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
dimethyl 2-[[2-(fluoromethyl)phenyl]-phenylmethyl]propanedioate
CID 42600773
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
CID 177494574
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate (CID 71605489) is dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate is COC(=O)C(C(=O)OC)C(C1=C(OC)OCC1=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate?
The InChIKey is KPLIOEBWXAQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-21-15(19)14(16(20)22-2)12(10-7-5-4-6-8-10)13-11(18)9-24-17(13)23-3/h4-8,12,14H,9H2,1-3H3.
What are the key properties of dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate?
dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate has a molecular weight of 334.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-methoxy-4-oxofuran-3-yl)-phenylmethyl]propanedioate is sourced from PubChem (CID 71605489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).