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Chemical ID: 7021120

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

7021120

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H25ClN2O7/c1-4-34-24-13-17(15-28-29-25(30)16-35-20-9-7-19(27)8-10-20)5-11-22(24)36-26(31)18-6-12-21(32-2)23(14-18)33-3/h5-15H,4,16H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,7,14,32,34,31,35,8,15,5,18,23,28,6,13,33,30,16,9,17,4,26,11,36,24,25,27,12,21,19,3,29,10/E:(7,8)(9,10)/rA:36nCCOCCCCCCOCOCCCCCCOCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₂O₇
All Atoms:	61
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.89878
Area:	801.943
Solvation:	-11.1498
Coulombic:	-66.2617

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	512.939
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.43
LogP (Chemaxon):	4.35

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