[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate

C25H21NO5 — CID 7210575

IUPAC[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21NO5/c1-17(30-25(28)23-15-19-9-5-6-10-22(19)31-23)24(27)26-20-11-13-21(14-12-20)29-16-18-7-3-2-4-8-18/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyRDBIPJZHVKLDJQ-KRWDZBQOSA-N
MW415.45 g/mol
LogP5.20
Rot. Bonds7

About [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate

[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7210575) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7210575
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21NO5/c1-17(30-25(28)23-15-19-9-5-6-10-22(19)31-23)24(27)26-20-11-13-21(14-12-20)29-16-18-7-3-2-4-8-18/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyRDBIPJZHVKLDJQ-KRWDZBQOSA-N
XLogP5.20
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7284182
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193579
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] pyridine-2-carboxylate
CID 7866567
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549843
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193774
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate (CID 7210575) is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is RDBIPJZHVKLDJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17(30-25(28)23-15-19-9-5-6-10-22(19)31-23)24(27)26-20-11-13-21(14-12-20)29-16-18-7-3-2-4-8-18/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate?
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7210575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).