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Chemical ID: 4130434

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3Cl)Cl

Chemical ID:

4130434

Name [?]:

[3-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2,4-dichlorobenzoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C26H24Cl2N2O5/c1-2-3-13-33-20-8-10-21(11-9-20)34-17-25(31)30-29-16-18-5-4-6-22(14-18)35-26(32)23-12-7-19(27)15-24(23)28/h4-12,14-16H,2-3,13,17H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,3,21,20,22,30,7,11,8,10,29,4,24,32,18,13,19,31,6,9,23,28,33,14,26,35,34,17,16,15,27,5,12,25/E:(8,9)(10,11)/rA:35nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄Cl₂N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4737
Area:	803.518
Solvation:	-7.61425
Coulombic:	-53.5977

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.385
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.69
LogP (Chemaxon):	6.24

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