Chemical ID: 7310689

CCOc1ccccc1C=CC(=O)c2ccc3c(c2)OCO3
Chemical ID:
7310689
Name [?]:
1-benzo[1,3]dioxol-5-yl-3-(2-ethoxyphenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1ccccc1C=CC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H16O4/c1-2-20-16-6-4-3-5-13(16)7-9-15(19)14-8-10-17-18(11-14)22-12-21-17/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,10,15,11,16,19,21,9,14,12,4,17,18,13,3,22,20/rA:22nCCOCCCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16O4
All Atoms:38
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.95281
Area:513.487
Solvation:-4.88437
Coulombic:-33.3364
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:296.317
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.94
LogP (Chemaxon):3.79

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Experimental Annotations

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Descriptor Annotations

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