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Chemical ID: 4624612

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl

Chemical ID:

4624612

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C25H22Cl2N2O4/c1-16(2)18-5-10-20(11-6-18)32-15-24(30)29-28-14-17-3-8-21(9-4-17)33-25(31)22-12-7-19(26)13-23(22)27/h3-14,16H,15H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,3,18,22,5,9,28,19,21,6,8,27,30,16,11,2,17,4,29,7,20,26,31,12,24,33,32,15,14,13,25,10,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:33nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂Cl₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3405
Area:	751.426
Solvation:	-6.44512
Coulombic:	-46.9409

Bond Count [?]

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

Chemical Properties

Molecular Weight:	485.359
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.83
LogP (Chemaxon):	6.48

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