4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide

C19H17Cl2NO4 — CID 110344658

IUPAC4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c20-14-3-1-12(15(21)10-14)7-8-22-19(24)6-4-16(23)13-2-5-17-18(9-13)26-11-25-17/h1-3,5,9-10H,4,6-8,11H2,(H,22,24)
InChIKeyCUXLTGZNISKTGJ-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.04
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide

4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide (PubChem CID 110344658) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
PubChem CID110344658
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c20-14-3-1-12(15(21)10-14)7-8-22-19(24)6-4-16(23)13-2-5-17-18(9-13)26-11-25-17/h1-3,5,9-10H,4,6-8,11H2,(H,22,24)
InChIKeyCUXLTGZNISKTGJ-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
CID 108952650
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
N-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110416767
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[2-(2,4-dichlorophenyl)ethyl]-3-(1,3-oxazol-4-yl)propanamide
CID 110679038
3-(4-acetylanilino)-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 109033422
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
CID 113217420

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide (CID 110344658) is 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The InChIKey is CUXLTGZNISKTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c20-14-3-1-12(15(21)10-14)7-8-22-19(24)6-4-16(23)13-2-5-17-18(9-13)26-11-25-17/h1-3,5,9-10H,4,6-8,11H2,(H,22,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide has a molecular weight of 394.25 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 110344658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).