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Chemical ID: 6647094

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6647094

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H21ClN2O6/c1-30-19-8-4-17(5-9-19)24(29)33-21-12-3-16(13-22(21)31-2)14-26-27-23(28)15-32-20-10-6-18(25)7-11-20/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,19,14,5,7,29,31,4,8,28,32,13,16,20,25,15,6,30,3,27,12,17,23,9,33,21,22,24,10,2,18,26,11/E:(4,5)(6,7)(8,9)(10,11)/rA:33nCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.28258
Area:	728.934
Solvation:	-8.94077
Coulombic:	-60.2405

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	468.886
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.36
LogP (Chemaxon):	4.26

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