(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate

C14H15NO5 — CID 61323455

IUPAC(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
SMILESCOC(=O)CCCOC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C14H15NO5/c1-18-13(16)3-2-6-19-14(17)12-8-9-7-10(15)4-5-11(9)20-12/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyISZQBIQLMSEMDG-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.12
Rot. Bonds5

About (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate

(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate (PubChem CID 61323455) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
PubChem CID61323455
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
SMILESCOC(=O)CCCOC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C14H15NO5/c1-18-13(16)3-2-6-19-14(17)12-8-9-7-10(15)4-5-11(9)20-12/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyISZQBIQLMSEMDG-UHFFFAOYSA-N
XLogP2.12
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
CID 61321172
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321170
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
CID 61320981
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
CID 62700525
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
CID 61496788
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate (CID 61323455) is (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate is COC(=O)CCCOC(=O)c1cc2cc(N)ccc2o1.
What is the InChIKey of (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is ISZQBIQLMSEMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-13(16)3-2-6-19-14(17)12-8-9-7-10(15)4-5-11(9)20-12/h4-5,7-8H,2-3,6,15H2,1H3.
What are the key properties of (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate?
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 61323455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).