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

C26H39NO5 — CID 11744248

IUPACmethyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
SMILESCCCCCCCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIInChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-13-23-19-22-18-21(16-17-24(22)32-23)20(2)27(30)25(28)14-12-15-26(29)31-3/h16-20,30H,4-15H2,1-3H3
InChIKeyQNVZXMPQRYPJPM-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.74
Rot. Bonds15

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

methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate (PubChem CID 11744248) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
PubChem CID11744248
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namemethyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate
SMILESCCCCCCCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1
InChIInChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-13-23-19-22-18-21(16-17-24(22)32-23)20(2)27(30)25(28)14-12-15-26(29)31-3/h16-20,30H,4-15H2,1-3H3
InChIKeyQNVZXMPQRYPJPM-UHFFFAOYSA-N
XLogP6.74
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate
CID 19877584
2-butyl-1-benzofuran-5-carboxylic acid
CID 71574140
2-decyl-1-benzofuran
CID 15365265
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
2-butyl-5-nitroso-1-benzofuran
CID 91555766
2-(6-methoxynaphthalen-2-yl)propyl octadecanoate
CID 13021179
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The IUPAC name of methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate (CID 11744248) is methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate is CCCCCCCCCCc1cc2cc(C(C)N(O)C(=O)CCCC(=O)OC)ccc2o1.
What is the InChIKey of methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
The InChIKey is QNVZXMPQRYPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-13-23-19-22-18-21(16-17-24(22)32-23)20(2)27(30)25(28)14-12-15-26(29)31-3/h16-20,30H,4-15H2,1-3H3.
What are the key properties of methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate?
methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate has a molecular weight of 445.60 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-decyl-1-benzofuran-5-yl)ethyl-hydroxyamino]-5-oxopentanoate is sourced from PubChem (CID 11744248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).