Chemical ID: 4144775

CC(c1ccccc1)NC(=O)C=Cc2ccc3c(c2)OCO3
Chemical ID:
4144775
Name [?]:
3-benzo[1,3]dioxol-5-yl-N-(1-phenylethyl)prop-2-enamide
SMILES [?]:
CC(c1ccccc1)NC(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H17NO3/c1-13(15-5-3-2-4-6-15)19-18(20)10-8-14-7-9-16-17(11-14)22-12-21-16/h2-11,13H,12H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,8,15,13,16,12,19,21,2,14,3,17,18,10,9,11,22,20/E:(3,4)(5,6)/rA:22cCCCCCCCCNCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17NO3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:8.74657
Area:494.403
Solvation:-3.61352
Coulombic:-39.9178
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:295.333
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.69
LogP (Chemaxon):3.41

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Descriptor Annotations

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