[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H15Cl2NO5 — CID 2580128

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2NO5/c1-10(17(22)21-14-9-12(19)3-4-13(14)20)26-18(23)11-2-5-15-16(8-11)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyDIRHOLIYDPEBIQ-JTQLQIEISA-N
MW396.23 g/mol
LogP3.95
Rot. Bonds4

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580128) has the molecular formula C18H15Cl2NO5 and a molecular weight of 396.23 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580128
Molecular FormulaC18H15Cl2NO5
Molecular Weight396.23 g/mol
Exact Mass395.03
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2NO5/c1-10(17(22)21-14-9-12(19)3-4-13(14)20)26-18(23)11-2-5-15-16(8-11)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyDIRHOLIYDPEBIQ-JTQLQIEISA-N
XLogP3.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580128) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is DIRHOLIYDPEBIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl2NO5/c1-10(17(22)21-14-9-12(19)3-4-13(14)20)26-18(23)11-2-5-15-16(8-11)25-7-6-24-15/h2-5,8-10H,6-7H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).