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Chemical ID: 6628561

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3Cl)Cl

Chemical ID:

6628561

Name [?]:

[4-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C24H20Cl2N2O6/c1-31-21-9-5-16(11-22(21)32-2)24(30)34-18-7-3-15(4-8-18)13-27-28-23(29)14-33-20-10-6-17(25)12-19(20)26/h3-13H,14H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,10,16,18,5,29,15,19,4,28,7,31,20,25,17,6,30,14,32,27,3,8,23,11,34,33,21,22,24,12,2,9,26,13/E:(3,4)(7,8)/rA:34nCOCCCCCCOCCOOCCCCCCCNNCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀Cl₂N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95342
Area:	764.486
Solvation:	-10.1587
Coulombic:	-58.804

Bond Count [?]

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

Chemical Properties

Molecular Weight:	503.331
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.98
LogP (Chemaxon):	4.78

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