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Chemical ID: 4521198

Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br

Chemical ID:

4521198

Name [?]:

[4-bromo-2-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br

InChi [?]:

InChI=1/C23H19BrN2O5/c1-16-4-7-20(8-5-16)30-15-22(27)26-25-14-17-13-18(24)6-10-21(17)31-23(28)11-9-19-3-2-12-29-19/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,28,27,3,7,18,4,6,25,19,24,29,16,14,9,2,15,17,26,5,20,10,22,31,13,12,11,23,30,8,21/E:(4,5)(7,8)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;w24;s25;d26;s27;d28;s26s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18083
Area:	667.652
Solvation:	-7.51047
Coulombic:	-50.2448

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.311
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.38
LogP (Chemaxon):	5.04

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