ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate

C19H20O4 — CID 177232075

IUPACethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(=O)C(c1ccccc1C)CCC2
InChIInChI=1S/C19H20O4/c1-3-22-19(21)15-11-23-16-10-6-9-14(18(20)17(15)16)13-8-5-4-7-12(13)2/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3
InChIKeyVTEKKCJVWMYLMZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.07
Rot. Bonds3

About ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate

ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate (PubChem CID 177232075) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate
PubChem CID177232075
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(=O)C(c1ccccc1C)CCC2
InChIInChI=1S/C19H20O4/c1-3-22-19(21)15-11-23-16-10-6-9-14(18(20)17(15)16)13-8-5-4-7-12(13)2/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3
InChIKeyVTEKKCJVWMYLMZ-UHFFFAOYSA-N
XLogP4.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 5-cyano-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-3-carboxylate
CID 118253114
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
ethyl 6-methyl-10-oxo-1,2,3,6-tetrahydroindeno[5,4-f][1]benzofuran-7-carboxylate
CID 162402313
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 4-oxospiro[5,7-dihydrofuro[3,2-c]pyridine-6,1'-cyclohexane]-3-carboxylate
CID 118252885
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate?
The IUPAC name of ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate (CID 177232075) is ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate?
The canonical SMILES for ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate is CCOC(=O)c1coc2c1C(=O)C(c1ccccc1C)CCC2.
What is the InChIKey of ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate?
The InChIKey is VTEKKCJVWMYLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-22-19(21)15-11-23-16-10-6-9-14(18(20)17(15)16)13-8-5-4-7-12(13)2/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate?
ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 177232075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).