3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate

C23H20O6 — CID 7571204

IUPAC3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCCOC(=O)c2oc3ccccc3c2C)oc2ccccc12
InChIInChI=1S/C23H20O6/c1-14-16-8-3-5-10-18(16)28-20(14)22(24)26-12-7-13-27-23(25)21-15(2)17-9-4-6-11-19(17)29-21/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyCOLGSLORRVCRKG-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.20
Rot. Bonds6

About 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7571204) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7571204
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCCOC(=O)c2oc3ccccc3c2C)oc2ccccc12
InChIInChI=1S/C23H20O6/c1-14-16-8-3-5-10-18(16)28-20(14)22(24)26-12-7-13-27-23(25)21-15(2)17-9-4-6-11-19(17)29-21/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyCOLGSLORRVCRKG-UHFFFAOYSA-N
XLogP5.20
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate (CID 7571204) is 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCCCOC(=O)c2oc3ccccc3c2C)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is COLGSLORRVCRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-14-16-8-3-5-10-18(16)28-20(14)22(24)26-12-7-13-27-23(25)21-15(2)17-9-4-6-11-19(17)29-21/h3-6,8-11H,7,12-13H2,1-2H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate?
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7571204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).