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Chemical ID: 5796078

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc4c(c3)OCCO4

Chemical ID:

5796078

Name [?]:

[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylaminoiminomethyl)-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C25H22N2O6/c1-2-30-22-14-17(8-10-21(22)33-25(29)18-6-4-3-5-7-18)16-26-27-24(28)19-9-11-20-23(15-19)32-13-12-31-20/h3-11,14-16H,2,12-13H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,7,25,8,26,32,31,5,29,19,6,13,24,27,9,4,28,22,11,20,21,23,12,3,33,30,10/E:(4,5)(6,7)/rA:33nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.346
Area:	681.527
Solvation:	-6.69222
Coulombic:	-63.7381

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.452
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.19
LogP (Chemaxon):	3.88

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