[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H20ClNO6 — CID 8995275

IUPAC[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H20ClNO6/c1-3-25-16-7-5-4-6-15(16)22-19(23)12(2)28-20(24)13-10-14(21)18-17(11-13)26-8-9-27-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyDPNLLLVWUCLDGH-GFCCVEGCSA-N
MW405.83 g/mol
LogP3.69
Rot. Bonds6

About [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8995275) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8995275
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H20ClNO6/c1-3-25-16-7-5-4-6-15(16)22-19(23)12(2)28-20(24)13-10-14(21)18-17(11-13)26-8-9-27-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyDPNLLLVWUCLDGH-GFCCVEGCSA-N
XLogP3.69
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46624598
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
5-chloro-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55888566
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062428
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(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-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8995275) is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is DPNLLLVWUCLDGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-3-25-16-7-5-4-6-15(16)22-19(23)12(2)28-20(24)13-10-14(21)18-17(11-13)26-8-9-27-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8995275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).