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Chemical ID: 6649919

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

Chemical ID:

6649919

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H22Cl2N2O4/c1-3-22(33-23-13-10-19(26)14-21(23)27)24(30)29-28-15-17-6-11-20(12-7-17)32-25(31)18-8-4-16(2)5-9-18/h4-15,22H,3H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,24,2,20,22,10,14,19,23,28,11,13,27,30,8,21,9,18,29,12,31,3,26,4,16,33,32,7,6,5,17,15,25/E:(4,5)(6,7)(8,9)(11,12)/rA:33cCCCCONNCCCCCCCOCOCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s3;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂Cl₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8666
Area:	738.76
Solvation:	-5.60236
Coulombic:	-48.536

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.359
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.74
LogP (Chemaxon):	6.76

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