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

C19H18ClNO4 — CID 86981002

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO4/c20-15-10-13(11-17-19(15)25-9-8-24-17)12-21-18(23)7-6-16(22)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,21,23)
InChIKeyOKIMIMMDZHRUNN-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.39
Rot. Bonds6

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide (PubChem CID 86981002) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
PubChem CID86981002
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO4/c20-15-10-13(11-17-19(15)25-9-8-24-17)12-21-18(23)7-6-16(22)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,21,23)
InChIKeyOKIMIMMDZHRUNN-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.39
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-(4-chlorophenyl)-4-oxobutanamide
CID 78865223
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]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 78867396
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
CID 78865213
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
CID 112821362
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide (CID 86981002) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide?
The InChIKey is OKIMIMMDZHRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c20-15-10-13(11-17-19(15)25-9-8-24-17)12-21-18(23)7-6-16(22)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,21,23).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide has a molecular weight of 359.81 g/mol, XLogP of 3.39, 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-oxo-4-phenylbutanamide is sourced from PubChem (CID 86981002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).