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Chemical ID: 6884271

CCc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OC(=O)C(C)Oc4ccc(cc4)Cl

Chemical ID:

6884271

Name [?]:

[3-(4-ethylphenoxy)-4-oxo-chromen-7-yl] 2-(4-chlorophenoxy)propanoate

SMILES [?]:

CCc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OC(=O)C(C)Oc4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H21ClO6/c1-3-17-4-8-20(9-5-17)32-24-15-30-23-14-21(12-13-22(23)25(24)28)33-26(29)16(2)31-19-10-6-18(27)7-11-19/h4-16H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,4,8,29,31,5,7,28,32,16,17,14,11,24,3,30,27,6,15,18,13,10,19,22,33,20,23,12,26,9,21/E:(4,5)(6,7)(8,9)(10,11)/rA:33cCCCCCCCCOCCOCCCCCCCOOCOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClO₆
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5981
Area:	711.774
Solvation:	-5.1963
Coulombic:	-53.4474

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:	6.45
LogP (Chemaxon):	6.52

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

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

Chemical Mix	Source	External ID	Descriptor	Value