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Chemical ID: 7281051

Chemical ID:

7281051

Name [?]:

3-benzo[1,3]dioxol-5-yl-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide

SMILES [?]:

CC(c1ccc(cc1)F)NC(=O)C=Cc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C18H16FNO3/c1-12(14-4-6-15(19)7-5-14)20-18(21)9-3-13-2-8-16-17(10-13)23-11-22-16/h2-10,12H,11H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,16,14,4,8,5,7,17,13,20,22,2,15,3,6,18,19,11,9,10,12,23,21/E:(4,5)(6,7)/rA:23cCCCCCCCCFNCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆FNO₃
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.07086
Area:	502.576
Solvation:	-4.49355
Coulombic:	-42.8662

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.323
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.85
LogP (Chemaxon):	3.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value