(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide

C16H10ClF2NO3 — CID 30453755

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H10ClF2NO3/c17-11-5-9(6-14-16(11)23-8-22-14)1-4-15(21)20-10-2-3-12(18)13(19)7-10/h1-7H,8H2,(H,20,21)/b4-1+
InChIKeyLOKJQDJTGHNSIJ-DAFODLJHSA-N
MW337.71 g/mol
LogP4.00
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide (PubChem CID 30453755) has the molecular formula C16H10ClF2NO3 and a molecular weight of 337.71 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
PubChem CID30453755
Molecular FormulaC16H10ClF2NO3
Molecular Weight337.71 g/mol
Exact Mass337.03
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H10ClF2NO3/c17-11-5-9(6-14-16(11)23-8-22-14)1-4-15(21)20-10-2-3-12(18)13(19)7-10/h1-7H,8H2,(H,20,21)/b4-1+
InChIKeyLOKJQDJTGHNSIJ-DAFODLJHSA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 54.00
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-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 134016435
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 55549852

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide (CID 30453755) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide?
The InChIKey is LOKJQDJTGHNSIJ-DAFODLJHSA-N. The full InChI is InChI=1S/C16H10ClF2NO3/c17-11-5-9(6-14-16(11)23-8-22-14)1-4-15(21)20-10-2-3-12(18)13(19)7-10/h1-7H,8H2,(H,20,21)/b4-1+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide has a molecular weight of 337.71 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 30453755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).