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

C18H12ClFN2O3 — CID 2688995

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12ClFN2O3/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)/b11-8+
InChIKeyAPPKHECYUPTSEV-DHZHZOJOSA-N
MW358.76 g/mol
LogP3.80
Rot. Bonds3

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

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 2688995) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID2688995
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12ClFN2O3/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)/b11-8+
InChIKeyAPPKHECYUPTSEV-DHZHZOJOSA-N
XLogP3.80
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.80
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

2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2556832
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
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)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 2688995) is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is N#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is APPKHECYUPTSEV-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/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)/b11-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 358.76 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 2688995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).