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Chemical ID: 5796120

Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br

Chemical ID:

5796120

Name [?]:

[2-methoxy-4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C24H21BrN2O5/c1-16-6-9-20(10-7-16)31-15-23(28)27-26-14-17-8-11-21(22(12-17)30-2)32-24(29)18-4-3-5-19(25)13-18/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,22,28,27,29,3,7,16,4,6,17,20,31,14,9,2,15,26,30,5,18,19,10,24,32,13,12,11,25,21,8,23/E:(6,7)(9,10)/rA:32nCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2625
Area:	709.258
Solvation:	-7.46896
Coulombic:	-53.7602

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.338
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.06
LogP (Chemaxon):	5.25

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