2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate

C19H20O4 — CID 2347

IUPAC2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyIRIAEXORFWYRCZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.00
Rot. Bonds7

About 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate (PubChem CID 2347) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
PubChem CID2347
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyIRIAEXORFWYRCZ-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate 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 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate (CID 2347) is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate?
The InChIKey is IRIAEXORFWYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate?
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate has a molecular weight of 312.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 2347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).