[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate

C23H19NO6 — CID 1409891

IUPAC[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO6/c1-15(29-23(26)16-7-12-20-21(13-16)28-14-27-20)22(25)24-17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyZSNMGZLIUBSEEO-OAHLLOKOSA-N
MW405.41 g/mol
LogP4.39
Rot. Bonds6

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1409891) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID1409891
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO6/c1-15(29-23(26)16-7-12-20-21(13-16)28-14-27-20)22(25)24-17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyZSNMGZLIUBSEEO-OAHLLOKOSA-N
XLogP4.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-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

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 1409891) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is ZSNMGZLIUBSEEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19NO6/c1-15(29-23(26)16-7-12-20-21(13-16)28-14-27-20)22(25)24-17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1409891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).