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Chemical ID: 6628936

COc1ccc(cc1OC)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

6628936

Name [?]:

[4-[(3,4-dimethoxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 3,4-dichlorobenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C24H20Cl2N2O6/c1-31-19-9-6-15(12-22(19)33-3)23(29)28-27-13-14-4-8-20(21(10-14)32-2)34-24(30)16-5-7-17(25)18(26)11-16/h4-13H,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,23,10,17,28,5,29,18,4,21,32,7,15,16,6,27,30,31,3,19,20,8,11,25,34,33,14,13,12,26,2,22,9,24/rA:34nCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.77361
Area:	737.034
Solvation:	-8.65223
Coulombic:	-60.699

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	503.331
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.95
LogP (Chemaxon):	4.75

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

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Chemical Mix	Source	External ID	Descriptor	Value