ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate

C19H25NO6 — CID 68714486

IUPACethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCNC(=O)OC(C)(C)C)c2c1C
InChIInChI=1S/C19H25NO6/c1-6-23-17(21)16-12(2)15-13(8-7-9-14(15)25-16)24-11-10-20-18(22)26-19(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,20,22)
InChIKeyLYYSQRMBZZIHAL-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.82
Rot. Bonds6

About ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate

ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate (PubChem CID 68714486) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
PubChem CID68714486
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nameethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCNC(=O)OC(C)(C)C)c2c1C
InChIInChI=1S/C19H25NO6/c1-6-23-17(21)16-12(2)15-13(8-7-9-14(15)25-16)24-11-10-20-18(22)26-19(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,20,22)
InChIKeyLYYSQRMBZZIHAL-UHFFFAOYSA-N
XLogP3.82
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
CID 57151671
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate (CID 68714486) is ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(OCCNC(=O)OC(C)(C)C)c2c1C.
What is the InChIKey of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate?
The InChIKey is LYYSQRMBZZIHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-6-23-17(21)16-12(2)15-13(8-7-9-14(15)25-16)24-11-10-20-18(22)26-19(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,20,22).
What are the key properties of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68714486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).