ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6653464

COc1ccc(cc1OCc2ccccc2)C(=O)C=Cc3cc(c(c(c3)OC)OC)OC

Chemical ID:

6653464

Name [?]:

1-(3-benzyloxy-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)C(=O)C=Cc3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C26H26O6/c1-28-22-13-11-20(16-23(22)32-17-18-8-6-5-7-9-18)21(27)12-10-19-14-24(29-2)26(31-4)25(15-19)30-3/h5-16H,17H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,28,32,30,14,13,15,12,16,20,5,19,4,26,22,7,10,11,21,6,17,3,8,25,23,24,18,2,27,31,29,9/E:(2,3)(6,7)(8,9)(14,15)(24,25)(29,30)/rA:32nCOCCCCCCOCCCCCCCCOCCCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.40291
Area:	676.776
Solvation:	-10.5165
Coulombic:	-45.6786

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	434.481
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.46
LogP (Chemaxon):	4.53

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