ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate

C24H30N2O5 — CID 7440476

IUPACethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@H](O)CNCCN(C)C)cc12
InChIInChI=1S/C24H30N2O5/c1-4-29-24(28)22-20-14-19(30-16-18(27)15-25-12-13-26(2)3)10-11-21(20)31-23(22)17-8-6-5-7-9-17/h5-11,14,18,25,27H,4,12-13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyBBZIUIUVODXOAO-GOSISDBHSA-N
MW426.51 g/mol
LogP3.17
Rot. Bonds11

About ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 7440476) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID7440476
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@H](O)CNCCN(C)C)cc12
InChIInChI=1S/C24H30N2O5/c1-4-29-24(28)22-20-14-19(30-16-18(27)15-25-12-13-26(2)3)10-11-21(20)31-23(22)17-8-6-5-7-9-17/h5-11,14,18,25,27H,4,12-13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyBBZIUIUVODXOAO-GOSISDBHSA-N
XLogP3.17
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 1279281
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
CID 13370638

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate (CID 7440476) is ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@H](O)CNCCN(C)C)cc12.
What is the InChIKey of ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is BBZIUIUVODXOAO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-29-24(28)22-20-14-19(30-16-18(27)15-25-12-13-26(2)3)10-11-21(20)31-23(22)17-8-6-5-7-9-17/h5-11,14,18,25,27H,4,12-13,15-16H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 7440476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).