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Chemical ID: 6629852

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccc(cc3)OC

Chemical ID:

6629852

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccc(cc3)OC

InChi [?]:

InChI=1/C27H28N2O7/c1-4-33-22-9-7-20(8-10-22)27(31)36-24-15-6-19(16-25(24)34-5-2)17-28-29-26(30)18-35-23-13-11-21(32-3)12-14-23/h6-17H,4-5,18H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,21,36,2,20,15,6,8,5,9,31,33,30,34,14,17,22,27,16,7,32,4,29,13,18,25,10,23,24,26,11,35,3,19,28,12/E:(7,8)(9,10)(11,12)(13,14)/rA:36nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCOC/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;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63416
Area:	784.651
Solvation:	-9.98212
Coulombic:	-66.9648

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	492.521
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.5
LogP (Chemaxon):	4.17

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