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Chemical ID: 5603370

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

5603370

Name [?]:

[4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C23H20N2O5/c1-28-19-11-13-20(14-12-19)29-16-22(26)25-24-15-17-7-9-21(10-8-17)30-23(27)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,26,30,17,21,18,20,4,8,5,7,15,10,16,25,3,6,19,11,23,14,13,12,24,2,9,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14641
Area:	662.722
Solvation:	-7.42163
Coulombic:	-53.4349

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	404.415
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.09
LogP (Chemaxon):	3.99

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value