2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate

C21H22O5 — CID 2016192

IUPAC2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
SMILESCOCCOC(=O)c1c(C)oc2ccc(OCc3ccc(C)cc3)cc12
InChIInChI=1S/C21H22O5/c1-14-4-6-16(7-5-14)13-25-17-8-9-19-18(12-17)20(15(2)26-19)21(22)24-11-10-23-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyWVODTERVJVIBJA-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.43
Rot. Bonds7

About 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate

2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate (PubChem CID 2016192) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
PubChem CID2016192
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
SMILESCOCCOC(=O)c1c(C)oc2ccc(OCc3ccc(C)cc3)cc12
InChIInChI=1S/C21H22O5/c1-14-4-6-16(7-5-14)13-25-17-8-9-19-18(12-17)20(15(2)26-19)21(22)24-11-10-23-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyWVODTERVJVIBJA-UHFFFAOYSA-N
XLogP4.43
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
methyl 4,5-dimethoxy-2-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]benzoate
CID 26841545
ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163380731
2-methyl-N-(oxetan-3-yl)-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379359
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate (CID 2016192) is 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate is COCCOC(=O)c1c(C)oc2ccc(OCc3ccc(C)cc3)cc12.
What is the InChIKey of 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate?
The InChIKey is WVODTERVJVIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-4-6-16(7-5-14)13-25-17-8-9-19-18(12-17)20(15(2)26-19)21(22)24-11-10-23-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate?
2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2016192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).