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Chemical ID: 6887489

Cc1cc(cc(c1Cl)C)Oc2coc3cc(ccc3c2=O)OCC(=O)OCc4ccccc4

Chemical ID:

6887489

Name [?]:

benzyl 2-[3-(4-chloro-3,5-dimethyl-phenoxy)-4-oxo-chromen-7-yl]oxyacetate

SMILES [?]:

Cc1cc(cc(c1Cl)C)Oc2coc3cc(ccc3c2=O)OCC(=O)OCc4ccccc4

InChi [?]:

InChI=1/C26H21ClO6/c1-16-10-20(11-17(2)25(16)27)33-23-14-31-22-12-19(8-9-21(22)26(23)29)30-15-24(28)32-13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,31,30,32,29,33,17,18,3,5,15,27,12,23,2,6,28,16,4,19,14,11,24,7,20,8,25,21,22,13,26,10/E:(1,2)(4,5)(6,7)(10,11)(16,17)/rA:33nCCCCCCCClCOCCOCCCCCCCOOCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;d11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;d20;s16;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClO₆
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.047
Area:	713.304
Solvation:	-5.78562
Coulombic:	-52.8072

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	464.894
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.89
LogP (Chemaxon):	6.15

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