[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C27H24N2O6 — CID 42971745

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2oc3ccccc3c2COc2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-17(26(31)29-20-14-12-19(13-15-20)28-18(2)30)34-27(32)25-23(16-33-21-8-4-3-5-9-21)22-10-6-7-11-24(22)35-25/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeySJPAMUDGSDSWNN-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.15
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 42971745) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID42971745
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2oc3ccccc3c2COc2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-17(26(31)29-20-14-12-19(13-15-20)28-18(2)30)34-27(32)25-23(16-33-21-8-4-3-5-9-21)22-10-6-7-11-24(22)35-25/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeySJPAMUDGSDSWNN-UHFFFAOYSA-N
XLogP5.15
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903996
[(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
[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
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
N-(4-methylsulfonylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18775166
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 42971745) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2oc3ccccc3c2COc2ccccc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is SJPAMUDGSDSWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17(26(31)29-20-14-12-19(13-15-20)28-18(2)30)34-27(32)25-23(16-33-21-8-4-3-5-9-21)22-10-6-7-11-24(22)35-25/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42971745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).