N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide

C19H17Cl2NO4 — CID 78865223

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17Cl2NO4/c20-14-3-1-13(2-4-14)16(23)5-6-18(24)22-11-12-9-15(21)19-17(10-12)25-7-8-26-19/h1-4,9-10H,5-8,11H2,(H,22,24)
InChIKeyGRJSVPWXJRGCBB-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.04
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide (PubChem CID 78865223) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
PubChem CID78865223
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17Cl2NO4/c20-14-3-1-13(2-4-14)16(23)5-6-18(24)22-11-12-9-15(21)19-17(10-12)25-7-8-26-19/h1-4,9-10H,5-8,11H2,(H,22,24)
InChIKeyGRJSVPWXJRGCBB-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 78867480
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 78867396
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78867432
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide (CID 78865223) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)cc1)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The InChIKey is GRJSVPWXJRGCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c20-14-3-1-13(2-4-14)16(23)5-6-18(24)22-11-12-9-15(21)19-17(10-12)25-7-8-26-19/h1-4,9-10H,5-8,11H2,(H,22,24).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide has a molecular weight of 394.25 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 78865223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).