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

C17H13ClFNO3 — CID 26701072

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
SMILESCc1ccc(F)c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C17H13ClFNO3/c1-10-2-4-13(19)14(6-10)20-16(21)5-3-11-7-12(18)17-15(8-11)22-9-23-17/h2-8H,9H2,1H3,(H,20,21)/b5-3+
InChIKeyJQYSWISAXDJSFJ-HWKANZROSA-N
MW333.75 g/mol
LogP4.17
Rot. Bonds3

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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide (PubChem CID 26701072) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
PubChem CID26701072
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
SMILESCc1ccc(F)c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C17H13ClFNO3/c1-10-2-4-13(19)14(6-10)20-16(21)5-3-11-7-12(18)17-15(8-11)22-9-23-17/h2-8H,9H2,1H3,(H,20,21)/b5-3+
InChIKeyJQYSWISAXDJSFJ-HWKANZROSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.17
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-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(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
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192306
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 30454737
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(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)-N-prop-2-ynylprop-2-enamide
CID 47110854

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide (CID 26701072) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide is Cc1ccc(F)c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide?
The InChIKey is JQYSWISAXDJSFJ-HWKANZROSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-10-2-4-13(19)14(6-10)20-16(21)5-3-11-7-12(18)17-15(8-11)22-9-23-17/h2-8H,9H2,1H3,(H,20,21)/b5-3+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide has a molecular weight of 333.75 g/mol, XLogP of 4.17, 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-(2-fluoro-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 26701072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).