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Chemical ID: 4576296

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4

Chemical ID:

4576296

Name [?]:

6-phenacyloxy-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4

InChi [?]:

InChI=1/C26H22O7/c1-29-21-14-24(31-3)23(30-2)11-17(21)12-25-26(28)19-10-9-18(13-22(19)33-25)32-15-20(27)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:12,1,10,31,30,32,29,33,19,18,4,13,21,7,25,28,5,20,17,26,6,22,3,8,14,15,27,16,11,2,9,24,23/E:(5,6)(7,8)/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.16846
Area:	677.269
Solvation:	-9.76327
Coulombic:	-53.288

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.449
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.35
LogP (Chemaxon):	3.39

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value