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Chemical ID: 5861851

COc1cc(cc(c1OC)OC)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

5861851

Name [?]:

[4-[(3,4,5-trimethoxybenzoyl)aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C24H22N2O6/c1-29-20-13-18(14-21(30-2)22(20)31-3)23(27)26-25-15-16-9-11-19(12-10-16)32-24(28)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,12,10,30,29,31,28,32,19,23,20,22,4,6,17,18,27,5,21,3,7,8,13,25,16,15,14,26,2,11,9,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(29,30)/rA:32nCOCCCCCCOCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.26368
Area:	663.068
Solvation:	-8.31301
Coulombic:	-60.7818

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	434.441
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.84
LogP (Chemaxon):	3.71

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

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Chemical Mix	Source	External ID	Descriptor	Value