ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7321379

Chemical ID:

7321379

Name [?]:

1-benzo[1,3]dioxol-5-yl-3-(3-ethoxy-2-methoxy-phenyl)-prop-2-en-1-one

SMILES [?]:

CCOc1cccc(c1OC)C=CC(=O)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C19H18O5/c1-3-22-17-6-4-5-13(19(17)21-2)7-9-15(20)14-8-10-16-18(11-14)24-12-23-16/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,6,7,5,12,17,13,18,21,23,8,16,14,19,4,20,9,15,10,3,24,22/rA:24nCCOCCCCCCOCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈O₅
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.22145
Area:	547.831
Solvation:	-6.47432
Coulombic:	-40.2128

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	326.343
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.59
LogP (Chemaxon):	3.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value