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Chemical ID: 4130214

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)OC

Chemical ID:

4130214

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)OC

InChi [?]:

InChI=1/C25H23ClN2O6/c1-3-32-23-14-17(4-13-22(23)34-25(30)18-5-7-19(26)8-6-18)15-27-28-24(29)16-33-21-11-9-20(31-2)10-12-21/h4-15H,3,16H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,34,2,7,14,18,15,17,29,31,28,32,8,5,20,25,6,13,16,30,27,9,4,23,11,19,21,22,24,12,33,3,26,10/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClN₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1867
Area:	756.892
Solvation:	-8.73555
Coulombic:	-60.5807

Bond Count [?]

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

Chemical Properties

Molecular Weight:	482.913
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.78
LogP (Chemaxon):	4.6

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