2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C17H16ClNO4 — CID 110823924

IUPAC2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCOc1ccc(NCC(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-21-15-5-3-12(9-13(15)18)19-10-14(20)11-2-4-16-17(8-11)23-7-6-22-16/h2-5,8-9,19H,6-7,10H2,1H3
InChIKeySOUWJEUJHMIFLE-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.41
Rot. Bonds5

About 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 110823924) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID110823924
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCOc1ccc(NCC(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-21-15-5-3-12(9-13(15)18)19-10-14(20)11-2-4-16-17(8-11)23-7-6-22-16/h2-5,8-9,19H,6-7,10H2,1H3
InChIKeySOUWJEUJHMIFLE-UHFFFAOYSA-N
XLogP3.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 110823927
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794943
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
2-(3-chloro-4-methoxyanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824050
1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823868
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823931
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
2-(3-benzoylanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823946

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 110823924) is 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is COc1ccc(NCC(=O)c2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is SOUWJEUJHMIFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-21-15-5-3-12(9-13(15)18)19-10-14(20)11-2-4-16-17(8-11)23-7-6-22-16/h2-5,8-9,19H,6-7,10H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 333.77 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 110823924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).