ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4337582

Chemical ID:

4337582

Name [?]:

3-(2,4-dimethoxyphenyl)-1-(p-tolyl)prop-2-en-1-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2OC)OC

InChi [?]:

InChI=1/C18H18O3/c1-13-4-6-14(7-5-13)17(19)11-9-15-8-10-16(20-2)12-18(15)21-3/h4-12H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,3,7,4,6,13,11,14,10,16,2,5,12,15,8,17,9,20,18/E:(4,5)(6,7)/rA:21nCCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01369
Area:	487.456
Solvation:	-4.17273
Coulombic:	-24.8255

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	282.334
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.11
LogP (Chemaxon):	3.97

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