methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C25H30O8 — CID 177376422

IUPACmethyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOc1cc(C2Oc3c(OCC)cc(CCC(=O)OC)cc3C2C(=O)OC)ccc1OC
InChIInChI=1S/C25H30O8/c1-6-31-19-14-16(9-10-18(19)28-3)23-22(25(27)30-5)17-12-15(8-11-21(26)29-4)13-20(32-7-2)24(17)33-23/h9-10,12-14,22-23H,6-8,11H2,1-5H3
InChIKeyNNEVIYNTQNMGOG-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.99
Rot. Bonds10

About methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 177376422) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID177376422
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Namemethyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCCOc1cc(C2Oc3c(OCC)cc(CCC(=O)OC)cc3C2C(=O)OC)ccc1OC
InChIInChI=1S/C25H30O8/c1-6-31-19-14-16(9-10-18(19)28-3)23-22(25(27)30-5)17-12-15(8-11-21(26)29-4)13-20(32-7-2)24(17)33-23/h9-10,12-14,22-23H,6-8,11H2,1-5H3
InChIKeyNNEVIYNTQNMGOG-UHFFFAOYSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 177376422) is methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is CCOc1cc(C2Oc3c(OCC)cc(CCC(=O)OC)cc3C2C(=O)OC)ccc1OC.
What is the InChIKey of methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is NNEVIYNTQNMGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c1-6-31-19-14-16(9-10-18(19)28-3)23-22(25(27)30-5)17-12-15(8-11-21(26)29-4)13-20(32-7-2)24(17)33-23/h9-10,12-14,22-23H,6-8,11H2,1-5H3.
What are the key properties of methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-2-(3-ethoxy-4-methoxyphenyl)-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 177376422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).