propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

C21H22O7 — CID 988703

IUPACpropan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1
InChIInChI=1S/C21H22O7/c1-11(2)26-21(23)19-13(4)28-17-7-6-15(9-16(17)19)25-10-14-8-18(20(22)24-5)27-12(14)3/h6-9,11H,10H2,1-5H3
InChIKeyZMADVJFOYAPZRL-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.57
Rot. Bonds6

About propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 988703) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID988703
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Namepropan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1
InChIInChI=1S/C21H22O7/c1-11(2)26-21(23)19-13(4)28-17-7-6-15(9-16(17)19)25-10-14-8-18(20(22)24-5)27-12(14)3/h6-9,11H,10H2,1-5H3
InChIKeyZMADVJFOYAPZRL-UHFFFAOYSA-N
XLogP4.57
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 988703) is propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1.
What is the InChIKey of propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is ZMADVJFOYAPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(2)26-21(23)19-13(4)28-17-7-6-15(9-16(17)19)25-10-14-8-18(20(22)24-5)27-12(14)3/h6-9,11H,10H2,1-5H3.
What are the key properties of propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate?
propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(5-methoxycarbonyl-2-methylfuran-3-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 988703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).