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Chemical ID: 6643982

Cc1ccc(c(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl)C(C)C

Chemical ID:

6643982

Name [?]:

[4-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

Cc1ccc(c(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl)C(C)C

InChi [?]:

InChI=1/C26H25ClN2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-25(30)29-28-15-19-5-11-22(12-6-19)33-26(31)20-7-9-21(27)10-8-20/h4-15,17H,16H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:32,33,1,3,16,20,25,29,26,28,17,19,4,7,14,9,31,2,15,24,27,18,5,6,10,22,30,13,12,11,23,8,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCClCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s5;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5522
Area:	748.39
Solvation:	-6.15754
Coulombic:	-47.7161

Bond Count [?]

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

Chemical Properties

Molecular Weight:	464.94
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.43
LogP (Chemaxon):	6.42

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