[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

C18H16ClNO6 — CID 16522333

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO6/c1-10(17(21)20-13-8-12(19)4-6-14(13)23-2)26-18(22)11-3-5-15-16(7-11)25-9-24-15/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyOFSMFCSDEFVKMO-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.26
Rot. Bonds5

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 16522333) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID16522333
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO6/c1-10(17(21)20-13-8-12(19)4-6-14(13)23-2)26-18(22)11-3-5-15-16(7-11)25-9-24-15/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyOFSMFCSDEFVKMO-UHFFFAOYSA-N
XLogP3.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580128
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 3996422

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 16522333) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is OFSMFCSDEFVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-10(17(21)20-13-8-12(19)4-6-14(13)23-2)26-18(22)11-3-5-15-16(7-11)25-9-24-15/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 377.78 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 16522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).