[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C24H26ClNO7 — CID 55480019

IUPAC[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1Cl
InChIInChI=1S/C24H26ClNO7/c1-29-19-13-20(30-2)17(12-16(19)25)26-22(27)14-33-23(28)24(7-3-4-8-24)15-5-6-18-21(11-15)32-10-9-31-18/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,26,27)
InChIKeyMWRLFRWLTYXJPX-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.12
Rot. Bonds7

About [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 55480019) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID55480019
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1Cl
InChIInChI=1S/C24H26ClNO7/c1-29-19-13-20(30-2)17(12-16(19)25)26-22(27)14-33-23(28)24(7-3-4-8-24)15-5-6-18-21(11-15)32-10-9-31-18/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,26,27)
InChIKeyMWRLFRWLTYXJPX-UHFFFAOYSA-N
XLogP4.12
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538734
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989522
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531539
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531484
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531461
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989650
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24571912
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531475
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]cyclopentane-1-carboxamide
CID 55983561

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 55480019) is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is COc1cc(OC)c(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1Cl.
What is the InChIKey of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is MWRLFRWLTYXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO7/c1-29-19-13-20(30-2)17(12-16(19)25)26-22(27)14-33-23(28)24(7-3-4-8-24)15-5-6-18-21(11-15)32-10-9-31-18/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,26,27).
What are the key properties of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 475.93 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 55480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).