ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

C20H22O6 — CID 53301532

IUPACethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2c1C(OC(C)=O)CCC2
InChIInChI=1S/C20H22O6/c1-4-24-20(22)18-17-15(25-12(2)21)6-5-7-16(17)26-19(18)13-8-10-14(23-3)11-9-13/h8-11,15H,4-7H2,1-3H3
InChIKeyYJRIICGVXPHCMC-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.07
Rot. Bonds5

About ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 53301532) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID53301532
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Nameethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2c1C(OC(C)=O)CCC2
InChIInChI=1S/C20H22O6/c1-4-24-20(22)18-17-15(25-12(2)21)6-5-7-16(17)26-19(18)13-8-10-14(23-3)11-9-13/h8-11,15H,4-7H2,1-3H3
InChIKeyYJRIICGVXPHCMC-UHFFFAOYSA-N
XLogP4.07
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 53301532) is ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)oc2c1C(OC(C)=O)CCC2.
What is the InChIKey of ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is YJRIICGVXPHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-4-24-20(22)18-17-15(25-12(2)21)6-5-7-16(17)26-19(18)13-8-10-14(23-3)11-9-13/h8-11,15H,4-7H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 53301532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).