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Chemical ID: 6621361

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6621361

Name [?]:

[2-methoxy-4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H21ClN2O6/c1-30-19-8-10-20(11-9-19)32-15-23(28)27-26-14-16-3-12-21(22(13-16)31-2)33-24(29)17-4-6-18(25)7-5-17/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,17,28,32,29,31,4,8,5,7,18,21,15,10,16,27,30,3,6,19,20,11,25,33,14,13,12,26,2,22,9,24/E:(4,5)(6,7)(8,9)(10,11)/rA:33nCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.37335
Area:	729.532
Solvation:	-8.86495
Coulombic:	-60.2923

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	468.886
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.36
LogP (Chemaxon):	4.26

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