methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate

C20H27NO5 — CID 10089979

IUPACmethyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
SMILESCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIInChI=1S/C20H27NO5/c1-4-5-7-17-13-16-12-15(10-11-18(16)26-17)14(2)21(24)19(22)8-6-9-20(23)25-3/h10-14,24H,4-9H2,1-3H3
InChIKeyNUHRVUGGYSDMGT-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.40
Rot. Bonds9

About methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate

methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate (PubChem CID 10089979) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
PubChem CID10089979
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
SMILESCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIInChI=1S/C20H27NO5/c1-4-5-7-17-13-16-12-15(10-11-18(16)26-17)14(2)21(24)19(22)8-6-9-20(23)25-3/h10-14,24H,4-9H2,1-3H3
InChIKeyNUHRVUGGYSDMGT-UHFFFAOYSA-N
XLogP4.40
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The IUPAC name of methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate (CID 10089979) is methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate is CCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1.
What is the InChIKey of methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The InChIKey is NUHRVUGGYSDMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-4-5-7-17-13-16-12-15(10-11-18(16)26-17)14(2)21(24)19(22)8-6-9-20(23)25-3/h10-14,24H,4-9H2,1-3H3.
What are the key properties of methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate has a molecular weight of 361.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-butyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate is sourced from PubChem (CID 10089979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).