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Chemical ID: 6621313

Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Br

Chemical ID:

6621313

Name [?]:

[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Br

InChi [?]:

InChI=1/C25H23BrN2O5/c1-16-4-7-19(8-5-16)25(30)33-22-13-6-18(14-23(22)31-3)15-27-28-24(29)17(2)32-21-11-9-20(26)10-12-21/h4-15,17H,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,25,18,3,7,13,4,6,29,31,28,32,12,15,19,2,24,14,5,30,27,11,16,22,8,33,20,21,23,9,17,26,10/E:(4,5)(7,8)(9,10)(11,12)/rA:33cCCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0538
Area:	718.865
Solvation:	-6.91783
Coulombic:	-55.0915

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.365
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.59
LogP (Chemaxon):	5.79

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