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Chemical ID: 6644280

Cc1ccc(cc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)C(C)C

Chemical ID:

6644280

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)C(C)C

InChi [?]:

InChI=1/C26H26N2O4/c1-18(2)22-12-9-19(3)24(15-22)31-17-25(29)28-27-16-20-10-13-23(14-11-20)32-26(30)21-7-5-4-6-8-21/h4-16,18H,17H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:31,32,1,27,26,28,25,29,3,16,20,4,17,19,6,14,9,30,2,15,24,5,18,7,10,22,13,12,11,23,8,21/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:32nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7166
Area:	711.104
Solvation:	-6.06097
Coulombic:	-47.8267

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.496
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.81
LogP (Chemaxon):	5.91

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