butyl 2-amino-4,5-diphenylfuran-3-carboxylate

C21H21NO3 — CID 4738026

IUPACbutyl 2-amino-4,5-diphenylfuran-3-carboxylate
SMILESCCCCOC(=O)c1c(N)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-3-14-24-21(23)18-17(15-10-6-4-7-11-15)19(25-20(18)22)16-12-8-5-9-13-16/h4-13H,2-3,14,22H2,1H3
InChIKeyKXFIYPYXBOOMNB-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.15
Rot. Bonds6

About butyl 2-amino-4,5-diphenylfuran-3-carboxylate

butyl 2-amino-4,5-diphenylfuran-3-carboxylate (PubChem CID 4738026) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is butyl 2-amino-4,5-diphenylfuran-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-amino-4,5-diphenylfuran-3-carboxylate
PubChem CID4738026
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namebutyl 2-amino-4,5-diphenylfuran-3-carboxylate
SMILESCCCCOC(=O)c1c(N)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-3-14-24-21(23)18-17(15-10-6-4-7-11-15)19(25-20(18)22)16-12-8-5-9-13-16/h4-13H,2-3,14,22H2,1H3
InChIKeyKXFIYPYXBOOMNB-UHFFFAOYSA-N
XLogP5.15
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,5-diphenylfuran-3,4-dicarboxylate
CID 141186958
1,1'-biphenyl;butyl benzoate
CID 67401065
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 141236274
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
ethyl 2-benzamido-4,5-diphenylfuran-3-carboxylate
CID 126122147
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4,5-diphenylfuran-3-carboxylate?
The IUPAC name of butyl 2-amino-4,5-diphenylfuran-3-carboxylate (CID 4738026) is butyl 2-amino-4,5-diphenylfuran-3-carboxylate.
What is the SMILES notation for butyl 2-amino-4,5-diphenylfuran-3-carboxylate?
The canonical SMILES for butyl 2-amino-4,5-diphenylfuran-3-carboxylate is CCCCOC(=O)c1c(N)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of butyl 2-amino-4,5-diphenylfuran-3-carboxylate?
The InChIKey is KXFIYPYXBOOMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-14-24-21(23)18-17(15-10-6-4-7-11-15)19(25-20(18)22)16-12-8-5-9-13-16/h4-13H,2-3,14,22H2,1H3.
What are the key properties of butyl 2-amino-4,5-diphenylfuran-3-carboxylate?
butyl 2-amino-4,5-diphenylfuran-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4,5-diphenylfuran-3-carboxylate is sourced from PubChem (CID 4738026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).