ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate

C26H31NO5 — CID 58047317

IUPACethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate
SMILESCCCOc1ccc(CCc2ccc3cc(C(C)NC(=O)CC(=O)OCC)oc3c2)cc1
InChIInChI=1S/C26H31NO5/c1-4-14-31-22-12-9-19(10-13-22)6-7-20-8-11-21-16-23(32-24(21)15-20)18(3)27-25(28)17-26(29)30-5-2/h8-13,15-16,18H,4-7,14,17H2,1-3H3,(H,27,28)
InChIKeyIKZLLCRNPYZMQK-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.14
Rot. Bonds11

About ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate

ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate (PubChem CID 58047317) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate
PubChem CID58047317
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate
SMILESCCCOc1ccc(CCc2ccc3cc(C(C)NC(=O)CC(=O)OCC)oc3c2)cc1
InChIInChI=1S/C26H31NO5/c1-4-14-31-22-12-9-19(10-13-22)6-7-20-8-11-21-16-23(32-24(21)15-20)18(3)27-25(28)17-26(29)30-5-2/h8-13,15-16,18H,4-7,14,17H2,1-3H3,(H,27,28)
InChIKeyIKZLLCRNPYZMQK-UHFFFAOYSA-N
XLogP5.14
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047216
1-[6-[2-(4-ethoxyphenyl)ethyl]-1-benzofuran-2-yl]-N-methylethanamine
CID 143982625
N-[1-[6-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047041
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353
N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-4-butoxybenzamide
CID 9366881
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 18087446
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 9017734
N-[2-[(4-propoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480810
tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015773
4-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethoxy]benzamide
CID 8566320
N-(3-aminobutyl)-3-(4-propoxyphenyl)propanamide;hydrochloride
CID 119497823

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate (CID 58047317) is ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate is CCCOc1ccc(CCc2ccc3cc(C(C)NC(=O)CC(=O)OCC)oc3c2)cc1.
What is the InChIKey of ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate?
The InChIKey is IKZLLCRNPYZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-14-31-22-12-9-19(10-13-22)6-7-20-8-11-21-16-23(32-24(21)15-20)18(3)27-25(28)17-26(29)30-5-2/h8-13,15-16,18H,4-7,14,17H2,1-3H3,(H,27,28).
What are the key properties of ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate?
ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate has a molecular weight of 437.54 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate is sourced from PubChem (CID 58047317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).