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Chemical ID: 5796779

Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Br

Chemical ID:

5796779

Name [?]:

[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Br

InChi [?]:

InChI=1/C24H21BrN2O4/c1-16-7-10-20(13-17(16)2)30-15-23(28)27-26-14-18-8-11-19(12-9-18)31-24(29)21-5-3-4-6-22(21)25/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,8,27,28,26,29,3,17,21,4,18,20,6,15,10,2,7,16,19,5,25,30,11,23,31,14,13,12,24,9,22/E:(8,9)(11,12)/rA:31nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8551
Area:	685.593
Solvation:	-6.2847
Coulombic:	-46.3656

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.339
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.85
LogP (Chemaxon):	5.97

Name Annotations

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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