methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate

C22H23NO5 — CID 10339802

IUPACmethyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIInChI=1S/C22H23NO5/c1-15(23(26)21(24)9-6-10-22(25)27-2)17-11-12-19-18(13-17)14-20(28-19)16-7-4-3-5-8-16/h3-5,7-8,11-15,26H,6,9-10H2,1-2H3
InChIKeyKOEXUULRWRBMQW-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.72
Rot. Bonds7

About methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate

methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate (PubChem CID 10339802) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate
PubChem CID10339802
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIInChI=1S/C22H23NO5/c1-15(23(26)21(24)9-6-10-22(25)27-2)17-11-12-19-18(13-17)14-20(28-19)16-7-4-3-5-8-16/h3-5,7-8,11-15,26H,6,9-10H2,1-2H3
InChIKeyKOEXUULRWRBMQW-UHFFFAOYSA-N
XLogP4.72
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.72
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-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate (CID 10339802) is methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1.
What is the InChIKey of methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate?
The InChIKey is KOEXUULRWRBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-15(23(26)21(24)9-6-10-22(25)27-2)17-11-12-19-18(13-17)14-20(28-19)16-7-4-3-5-8-16/h3-5,7-8,11-15,26H,6,9-10H2,1-2H3.
What are the key properties of methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate?
methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate has a molecular weight of 381.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy-[1-(2-phenyl-1-benzofuran-5-yl)ethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10339802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).