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Chemical ID: 6629224

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)C

Chemical ID:

6629224

Name [?]:

[2-methoxy-4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)C

InChi [?]:

InChI=1/C27H28N2O6/c1-4-15-33-22-12-8-21(9-13-22)27(31)35-24-14-7-20(16-25(24)32-3)17-28-29-26(30)18-34-23-10-5-19(2)6-11-23/h5-14,16-17H,4,15,18H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,35,21,2,31,33,16,7,9,30,34,6,10,15,3,18,22,27,32,17,8,5,29,14,19,25,11,23,24,26,12,20,4,28,13/E:(5,6)(8,9)(10,11)(12,13)/rA:35nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.6177
Area:	772.095
Solvation:	-8.68464
Coulombic:	-60.9212

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	476.521
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.96
LogP (Chemaxon):	5.02

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