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Chemical ID: 6628350

CCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

6628350

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C24H20Cl2N2O5/c1-3-32-18-8-5-16(6-9-18)23(29)28-27-14-15-4-11-21(22(12-15)31-2)33-24(30)17-7-10-19(25)20(26)13-17/h4-14H,3H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,22,2,16,6,8,27,5,9,28,17,20,31,14,15,7,26,4,29,30,18,19,10,24,33,32,13,12,11,25,21,3,23/E:(5,6)(8,9)/rA:33nCCOCCCCCCCONNCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀Cl₂N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8082
Area:	728.024
Solvation:	-6.3924
Coulombic:	-55.1026

Bond Count [?]

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

Chemical Properties

Molecular Weight:	487.331
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.72
LogP (Chemaxon):	5.35

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