ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate

C19H23NO5 — CID 655311

IUPACethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)c2c(C)oc3c2CCCC3)c(C)o1
InChIInChI=1S/C19H23NO5/c1-4-23-19(22)16-9-13(11(2)24-16)10-20-18(21)17-12(3)25-15-8-6-5-7-14(15)17/h9H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyRGRHAPBOCSQXCR-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.47
Rot. Bonds5

About ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate

ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate (PubChem CID 655311) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate
PubChem CID655311
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nameethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)c2c(C)oc3c2CCCC3)c(C)o1
InChIInChI=1S/C19H23NO5/c1-4-23-19(22)16-9-13(11(2)24-16)10-20-18(21)17-12(3)25-15-8-6-5-7-14(15)17/h9H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyRGRHAPBOCSQXCR-UHFFFAOYSA-N
XLogP3.47
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-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 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate (CID 655311) is ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate is CCOC(=O)c1cc(CNC(=O)c2c(C)oc3c2CCCC3)c(C)o1.
What is the InChIKey of ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The InChIKey is RGRHAPBOCSQXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-23-19(22)16-9-13(11(2)24-16)10-20-18(21)17-12(3)25-15-8-6-5-7-14(15)17/h9H,4-8,10H2,1-3H3,(H,20,21).
What are the key properties of ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 655311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).