N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

C16H11Cl2NO3 — CID 4224887

IUPACN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11Cl2NO3/c17-12-2-1-3-13(18)11(12)5-7-16(20)19-10-4-6-14-15(8-10)22-9-21-14/h1-8H,9H2,(H,19,20)
InChIKeyQSOCMBPDOFUUNW-UHFFFAOYSA-N
MW336.17 g/mol
LogP4.37
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 4224887) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID4224887
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11Cl2NO3/c17-12-2-1-3-13(18)11(12)5-7-16(20)19-10-4-6-14-15(8-10)22-9-21-14/h1-8H,9H2,(H,19,20)
InChIKeyQSOCMBPDOFUUNW-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 895562
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
CID 51333506
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061
3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 3575829
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (CID 4224887) is N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is O=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is QSOCMBPDOFUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-12-2-1-3-13(18)11(12)5-7-16(20)19-10-4-6-14-15(8-10)22-9-21-14/h1-8H,9H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide?
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 336.17 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 4224887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).