2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C18H12Cl2N2O3 — CID 3394809

IUPAC2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12Cl2N2O3/c19-14-2-1-3-15(20)13(14)8-11(10-21)18(23)22-12-4-5-16-17(9-12)25-7-6-24-16/h1-5,8-9H,6-7H2,(H,22,23)
InChIKeyQGCQPEWSAIMUMC-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.31
Rot. Bonds3

About 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 3394809) has the molecular formula C18H12Cl2N2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID3394809
Molecular FormulaC18H12Cl2N2O3
Molecular Weight375.21 g/mol
Exact Mass374.02
IUPAC Name2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12Cl2N2O3/c19-14-2-1-3-15(20)13(14)8-11(10-21)18(23)22-12-4-5-16-17(9-12)25-7-6-24-16/h1-5,8-9H,6-7H2,(H,22,23)
InChIKeyQGCQPEWSAIMUMC-UHFFFAOYSA-N
XLogP4.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2713741
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 3394809) is 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is QGCQPEWSAIMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3/c19-14-2-1-3-15(20)13(14)8-11(10-21)18(23)22-12-4-5-16-17(9-12)25-7-6-24-16/h1-5,8-9H,6-7H2,(H,22,23).
What are the key properties of 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 375.21 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 3394809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).