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Chemical ID: 6624793

CCC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC)Oc3ccc(cc3Cl)Cl

Chemical ID:

6624793

Name [?]:

[4-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

CCC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC)Oc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C25H22Cl2N2O5/c1-3-22(34-23-13-8-18(26)14-21(23)27)24(30)29-28-15-16-4-9-20(10-5-16)33-25(31)17-6-11-19(32-2)12-7-17/h4-15,22H,3H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,25,2,10,14,19,23,29,11,13,20,22,28,31,8,9,18,30,21,12,32,3,27,4,16,34,33,7,6,5,17,24,15,26/E:(4,5)(6,7)(9,10)(11,12)/rA:34cCCCCONNCCCCCCCOCOCCCCCCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s3;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂Cl₂N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8448
Area:	753.134
Solvation:	-6.98351
Coulombic:	-54.7081

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	501.358
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.22
LogP (Chemaxon):	6.04

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