(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide

C19H17ClFNO3 — CID 24563528

IUPAC(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClFNO3/c20-16-11-14(12-17-19(16)25-10-9-24-17)7-8-22-18(23)6-3-13-1-4-15(21)5-2-13/h1-6,11-12H,7-10H2,(H,22,23)/b6-3+
InChIKeyOWNVUWHGAWVIOM-ZZXKWVIFSA-N
MW361.80 g/mol
LogP3.62
Rot. Bonds5

About (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 24563528) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID24563528
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClFNO3/c20-16-11-14(12-17-19(16)25-10-9-24-17)7-8-22-18(23)6-3-13-1-4-15(21)5-2-13/h1-6,11-12H,7-10H2,(H,22,23)/b6-3+
InChIKeyOWNVUWHGAWVIOM-ZZXKWVIFSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.62
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

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55466899
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide (CID 24563528) is (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is OWNVUWHGAWVIOM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c20-16-11-14(12-17-19(16)25-10-9-24-17)7-8-22-18(23)6-3-13-1-4-15(21)5-2-13/h1-6,11-12H,7-10H2,(H,22,23)/b6-3+.
What are the key properties of (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 361.80 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 24563528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).