[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C25H21NO5 — CID 7903996

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H21NO5/c1-17(24(27)26-18-10-4-2-5-11-18)30-25(28)23-21(16-29-19-12-6-3-7-13-19)20-14-8-9-15-22(20)31-23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyOZEHNIUHFAGWTC-QGZVFWFLSA-N
MW415.45 g/mol
LogP5.20
Rot. Bonds7

About [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7903996) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7903996
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H21NO5/c1-17(24(27)26-18-10-4-2-5-11-18)30-25(28)23-21(16-29-19-12-6-3-7-13-19)20-14-8-9-15-22(20)31-23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyOZEHNIUHFAGWTC-QGZVFWFLSA-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

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 42971745
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 25340239
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2478782
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520011
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 7903996) is [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is C[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is OZEHNIUHFAGWTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17(24(27)26-18-10-4-2-5-11-18)30-25(28)23-21(16-29-19-12-6-3-7-13-19)20-14-8-9-15-22(20)31-23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-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 [(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7903996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).