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

C18H15Cl2NO5 — CID 2382637

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO5/c1-10(17(22)21-13-7-6-11(19)8-12(13)20)25-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16-/m1/s1
InChIKeyFCDKZXXJQNZOPX-QLJPJBMISA-N
MW396.23 g/mol
LogP3.70
Rot. Bonds4

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

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2382637) has the molecular formula C18H15Cl2NO5 and a molecular weight of 396.23 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2382637
Molecular FormulaC18H15Cl2NO5
Molecular Weight396.23 g/mol
Exact Mass395.03
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO5/c1-10(17(22)21-13-7-6-11(19)8-12(13)20)25-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16-/m1/s1
InChIKeyFCDKZXXJQNZOPX-QLJPJBMISA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407074
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate
CID 7210231
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2382637) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is FCDKZXXJQNZOPX-QLJPJBMISA-N. The full InChI is InChI=1S/C18H15Cl2NO5/c1-10(17(22)21-13-7-6-11(19)8-12(13)20)25-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2382637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).