3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid

C14H12O6 — CID 58657035

IUPAC3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
SMILESCOC(=O)c1oc(C(=O)O)c(OC)c1-c1ccccc1
InChIInChI=1S/C14H12O6/c1-18-10-9(8-6-4-3-5-7-8)11(14(17)19-2)20-12(10)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyGMZNRTJUGWECAW-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.44
Rot. Bonds4

About 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid

3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid (PubChem CID 58657035) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
PubChem CID58657035
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
SMILESCOC(=O)c1oc(C(=O)O)c(OC)c1-c1ccccc1
InChIInChI=1S/C14H12O6/c1-18-10-9(8-6-4-3-5-7-8)11(14(17)19-2)20-12(10)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyGMZNRTJUGWECAW-UHFFFAOYSA-N
XLogP2.44
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid?
The IUPAC name of 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid (CID 58657035) is 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid.
What is the SMILES notation for 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid?
The canonical SMILES for 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid is COC(=O)c1oc(C(=O)O)c(OC)c1-c1ccccc1.
What is the InChIKey of 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid?
The InChIKey is GMZNRTJUGWECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-18-10-9(8-6-4-3-5-7-8)11(14(17)19-2)20-12(10)13(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid?
3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid is sourced from PubChem (CID 58657035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).