[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C18H14ClNO7 — CID 29499161

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H14ClNO7/c1-24-18(23)11-4-2-3-5-13(11)20-15(21)8-25-17(22)10-6-12(19)16-14(7-10)26-9-27-16/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyLDVBDEILAZZDCO-UHFFFAOYSA-N
MW391.76 g/mol
LogP2.65
Rot. Bonds5

About [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 29499161) has the molecular formula C18H14ClNO7 and a molecular weight of 391.76 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID29499161
Molecular FormulaC18H14ClNO7
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H14ClNO7/c1-24-18(23)11-4-2-3-5-13(11)20-15(21)8-25-17(22)10-6-12(19)16-14(7-10)26-9-27-16/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyLDVBDEILAZZDCO-UHFFFAOYSA-N
XLogP2.65
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767248
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359099
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
methyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]benzoate
CID 2431988
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 29499161) is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is COC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is LDVBDEILAZZDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO7/c1-24-18(23)11-4-2-3-5-13(11)20-15(21)8-25-17(22)10-6-12(19)16-14(7-10)26-9-27-16/h2-7H,8-9H2,1H3,(H,20,21).
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 391.76 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 29499161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).