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

C20H20ClNO5 — CID 43026934

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-13-4-6-15(7-5-13)22-19(23)12(2)27-20(24)14-10-16(21)18-17(11-14)25-8-9-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyQKXLRWFIJPZUAS-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.86
Rot. Bonds5

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

[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 43026934) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID43026934
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-13-4-6-15(7-5-13)22-19(23)12(2)27-20(24)14-10-16(21)18-17(11-14)25-8-9-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyQKXLRWFIJPZUAS-UHFFFAOYSA-N
XLogP3.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737556
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 43026934) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCc1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is QKXLRWFIJPZUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-13-4-6-15(7-5-13)22-19(23)12(2)27-20(24)14-10-16(21)18-17(11-14)25-8-9-26-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 43026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).