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Chemical ID: 6409272

COc1cc(ccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)CC=C

Chemical ID:

6409272

Name [?]:

[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)CC=C

InChi [?]:

InChI=1/C26H24N2O5/c1-3-7-19-12-15-23(24(16-19)31-2)32-18-25(29)28-27-17-20-10-13-22(14-11-20)33-26(30)21-8-5-4-6-9-21/h3-6,8-17H,1,7,18H2,2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:33,1,32,28,27,29,31,26,30,17,21,6,18,20,7,4,15,10,5,16,25,19,8,3,11,23,14,13,12,24,2,9,22/E:(5,6)(8,9)(10,11)(13,14)/rA:33nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s5;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.6719
Area:	730.325
Solvation:	-8.58621
Coulombic:	-54.9038

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	444.479
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.12
LogP (Chemaxon):	5.04

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