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Chemical ID: 6629637

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc(c3)C

Chemical ID:

6629637

Name [?]:

[2-ethoxy-4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc(c3)C

InChi [?]:

InChI=1/C27H28N2O6/c1-4-32-22-12-10-21(11-13-22)27(31)35-24-14-9-20(16-25(24)33-5-2)17-28-29-26(30)18-34-23-8-6-7-19(3)15-23/h6-17H,4-5,18H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,21,35,2,20,31,32,30,15,6,8,5,9,14,34,17,22,27,33,16,7,4,29,13,18,25,10,23,24,26,11,3,19,28,12/E:(10,11)(12,13)/rA:35nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCC/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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.591
Area:	771.194
Solvation:	-8.68882
Coulombic:	-60.7588

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	476.521
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.02
LogP (Chemaxon):	4.89

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