ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

C26H26O5 — CID 23516698

IUPACethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCCCCOc1cc(C(=O)OCC)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H26O5/c1-3-5-16-29-22-17-19(25(27)28-4-2)18-23-24(22)31-26(30-23,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17-18H,3-5,16H2,1-2H3
InChIKeyKNYPBGUIONPPMB-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.71
Rot. Bonds8

About ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 23516698) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
PubChem CID23516698
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Nameethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCCCCOc1cc(C(=O)OCC)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H26O5/c1-3-5-16-29-22-17-19(25(27)28-4-2)18-23-24(22)31-26(30-23,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17-18H,3-5,16H2,1-2H3
InChIKeyKNYPBGUIONPPMB-UHFFFAOYSA-N
XLogP5.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (CID 23516698) is ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is CCCCOc1cc(C(=O)OCC)cc2c1OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is KNYPBGUIONPPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-3-5-16-29-22-17-19(25(27)28-4-2)18-23-24(22)31-26(30-23,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17-18H,3-5,16H2,1-2H3.
What are the key properties of ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 23516698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).