methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate

C19H17NO5 — CID 40794912

IUPACmethyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C19H17NO5/c1-11-7-8-12(18(22)24-2)9-15(11)20-17(21)10-16-13-5-3-4-6-14(13)19(23)25-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyYPIKEZPGNYMBAC-MRXNPFEDSA-N
MW339.35 g/mol
LogP3.02
Rot. Bonds4

About methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate

methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate (PubChem CID 40794912) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
PubChem CID40794912
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C19H17NO5/c1-11-7-8-12(18(22)24-2)9-15(11)20-17(21)10-16-13-5-3-4-6-14(13)19(23)25-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyYPIKEZPGNYMBAC-MRXNPFEDSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8863756
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
N-[(2R)-1-methoxypropan-2-yl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 94796777
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 3-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 7840872
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
N-[2-(3-methylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548553

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate (CID 40794912) is methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
The InChIKey is YPIKEZPGNYMBAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11-7-8-12(18(22)24-2)9-15(11)20-17(21)10-16-13-5-3-4-6-14(13)19(23)25-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40794912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).