[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

C25H23NO5 — CID 46661938

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H23NO5/c1-17(31-24(27)14-12-18-11-13-22-23(15-18)30-16-29-22)25(28)26-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-11,13,15,17H,12,14,16H2,1H3,(H,26,28)
InChIKeyAWLQKDXCVFCYEO-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.59
Rot. Bonds7

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 46661938) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID46661938
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H23NO5/c1-17(31-24(27)14-12-18-11-13-22-23(15-18)30-16-29-22)25(28)26-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-11,13,15,17H,12,14,16H2,1H3,(H,26,28)
InChIKeyAWLQKDXCVFCYEO-UHFFFAOYSA-N
XLogP4.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 46661938) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is CC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is AWLQKDXCVFCYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(31-24(27)14-12-18-11-13-22-23(15-18)30-16-29-22)25(28)26-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-11,13,15,17H,12,14,16H2,1H3,(H,26,28).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 417.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 46661938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).