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Chemical ID: 5283961

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Cl

Chemical ID:

5283961

Name [?]:

6-[2-(4-chlorophenyl)-2-oxo-ethoxy]-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H21ClO7/c1-30-21-11-6-16(25(31-2)26(21)32-3)12-23-24(29)19-10-9-18(13-22(19)34-23)33-14-20(28)15-4-7-17(27)8-5-15/h4-13H,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,29,33,5,30,32,19,18,4,13,21,25,28,6,31,20,17,26,3,22,14,15,7,8,34,27,16,2,11,9,24,23/E:(4,5)(7,8)/rA:34nCOCCCCCCOCOCCCCOCCCCCCOOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClO₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95412
Area:	713.103
Solvation:	-8.87347
Coulombic:	-55.6154

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.893
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.84
LogP (Chemaxon):	3.9

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