[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

C23H18ClNO6 — CID 2465836

IUPAC[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClNO6/c1-28-18-10-8-16(12-17(18)24)25-22(26)21(14-5-3-2-4-6-14)31-23(27)15-7-9-19-20(11-15)30-13-29-19/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyRCXGBZSIQNPDER-NRFANRHFSA-N
MW439.85 g/mol
LogP4.61
Rot. Bonds6

About [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2465836) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2465836
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClNO6/c1-28-18-10-8-16(12-17(18)24)25-22(26)21(14-5-3-2-4-6-14)31-23(27)15-7-9-19-20(11-15)30-13-29-19/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyRCXGBZSIQNPDER-NRFANRHFSA-N
XLogP4.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 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

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4792726
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (CID 2465836) is [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is RCXGBZSIQNPDER-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18ClNO6/c1-28-18-10-8-16(12-17(18)24)25-22(26)21(14-5-3-2-4-6-14)31-23(27)15-7-9-19-20(11-15)30-13-29-19/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 439.85 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2465836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).