oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate

C35H47NO8 — CID 22319716

IUPACoxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
SMILESCCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C33H45NO4.C2H2O4/c1-6-9-12-30-31(28-23-27(17-18-29(28)38-30)33(36)37-24(4)5)32(35)26-15-13-25(14-16-26)19-22-34(20-10-7-2)21-11-8-3;3-1(4)2(5)6/h13-18,23-24H,6-12,19-22H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyPBPHMHZXGALNNZ-UHFFFAOYSA-N
MW609.76 g/mol
LogP7.17
Rot. Bonds16

About oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate

oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate (PubChem CID 22319716) has the molecular formula C35H47NO8 and a molecular weight of 609.76 g/mol. Its IUPAC name is oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameoxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
PubChem CID22319716
Molecular FormulaC35H47NO8
Molecular Weight609.76 g/mol
Exact Mass609.33
IUPAC Nameoxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
SMILESCCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C33H45NO4.C2H2O4/c1-6-9-12-30-31(28-23-27(17-18-29(28)38-30)33(36)37-24(4)5)32(35)26-15-13-25(14-16-26)19-22-34(20-10-7-2)21-11-8-3;3-1(4)2(5)6/h13-18,23-24H,6-12,19-22H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyPBPHMHZXGALNNZ-UHFFFAOYSA-N
XLogP7.17
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?
The IUPAC name of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate (CID 22319716) is oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?
The canonical SMILES for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate is CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCN(CCCC)CCCC)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?
The InChIKey is PBPHMHZXGALNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO4.C2H2O4/c1-6-9-12-30-31(28-23-27(17-18-29(28)38-30)33(36)37-24(4)5)32(35)26-15-13-25(14-16-26)19-22-34(20-10-7-2)21-11-8-3;3-1(4)2(5)6/h13-18,23-24H,6-12,19-22H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?
oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 22319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).