[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C19H14Cl2N2O5 — CID 46825548

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C19H14Cl2N2O5/c20-14-8-13(3-2-11(14)9-22)23-17(24)10-28-19(25)12-6-15(21)18-16(7-12)26-4-1-5-27-18/h2-3,6-8H,1,4-5,10H2,(H,23,24)
InChIKeyJNSYPIFIDVAWHX-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.82
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 46825548) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID46825548
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C19H14Cl2N2O5/c20-14-8-13(3-2-11(14)9-22)23-17(24)10-28-19(25)12-6-15(21)18-16(7-12)26-4-1-5-27-18/h2-3,6-8H,1,4-5,10H2,(H,23,24)
InChIKeyJNSYPIFIDVAWHX-UHFFFAOYSA-N
XLogP3.82
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655642
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737556
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8744397
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654925
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655306
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655295
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960391

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 46825548) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is N#Cc1ccc(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is JNSYPIFIDVAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c20-14-8-13(3-2-11(14)9-22)23-17(24)10-28-19(25)12-6-15(21)18-16(7-12)26-4-1-5-27-18/h2-3,6-8H,1,4-5,10H2,(H,23,24).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 421.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 46825548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).