[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate

C25H21NO5 — CID 16506248

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2oc3ccccc3c2C)c2ccccc2)c1
InChIInChI=1S/C25H21NO5/c1-16-20-13-6-7-14-21(20)30-22(16)25(28)31-23(17-9-4-3-5-10-17)24(27)26-18-11-8-12-19(15-18)29-2/h3-15,23H,1-2H3,(H,26,27)
InChIKeyYWBSNPYGKDPQNI-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.29
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506248) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506248
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2oc3ccccc3c2C)c2ccccc2)c1
InChIInChI=1S/C25H21NO5/c1-16-20-13-6-7-14-21(20)30-22(16)25(28)31-23(17-9-4-3-5-10-17)24(27)26-18-11-8-12-19(15-18)29-2/h3-15,23H,1-2H3,(H,26,27)
InChIKeyYWBSNPYGKDPQNI-UHFFFAOYSA-N
XLogP5.29
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
(2-amino-2-oxo-1-phenylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 47017295
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7486114

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506248) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate is COc1cccc(NC(=O)C(OC(=O)c2oc3ccccc3c2C)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YWBSNPYGKDPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-16-20-13-6-7-14-21(20)30-22(16)25(28)31-23(17-9-4-3-5-10-17)24(27)26-18-11-8-12-19(15-18)29-2/h3-15,23H,1-2H3,(H,26,27).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).