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Chemical ID: 6629756

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3

Chemical ID:

6629756

Name [?]:

[2-ethoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3

InChi [?]:

InChI=1/C26H26N2O6/c1-3-31-22-13-11-20(12-14-22)26(30)34-23-15-10-19(16-24(23)32-4-2)17-27-28-25(29)18-33-21-8-6-5-7-9-21/h5-17H,3-4,18H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,21,2,20,32,31,33,30,34,15,6,8,5,9,14,17,22,27,16,7,29,4,13,18,25,10,23,24,26,11,3,19,28,12/E:(6,7)(8,9)(11,12)(13,14)/rA:34nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0272
Area:	747.429
Solvation:	-8.6585
Coulombic:	-60.9594

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	462.495
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.59
LogP (Chemaxon):	4.43

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

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

Chemical Mix	Source	External ID	Descriptor	Value