[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C22H23NO5 — CID 8852194

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCCc3ccccc3)c(C)c2c1
InChIInChI=1S/C22H23NO5/c1-15-18-13-17(26-2)10-11-19(18)28-21(15)22(25)27-14-20(24)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24)
InChIKeyPIUJBFNPBOWRIT-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.66
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8852194) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8852194
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCCc3ccccc3)c(C)c2c1
InChIInChI=1S/C22H23NO5/c1-15-18-13-17(26-2)10-11-19(18)28-21(15)22(25)27-14-20(24)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24)
InChIKeyPIUJBFNPBOWRIT-UHFFFAOYSA-N
XLogP3.66
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8522616
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4790198
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186852
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399755
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270217

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 8852194) is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)NCCCc3ccccc3)c(C)c2c1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PIUJBFNPBOWRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-15-18-13-17(26-2)10-11-19(18)28-21(15)22(25)27-14-20(24)23-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8852194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).