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Chemical ID: 6647033

Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

Chemical ID:

6647033

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

InChi [?]:

InChI=1/C25H21BrN2O4/c1-18-7-11-22(12-8-18)31-17-24(29)28-27-16-20-15-21(26)10-13-23(20)32-25(30)14-9-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,3,7,25,18,4,6,19,24,16,14,9,2,26,15,17,5,20,10,22,32,13,12,11,23,8,21/E:(3,4)(5,6)(7,8)(11,12)/rA:32nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCBr/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;s26;d27;s28;d29;d26s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9011
Area:	689.394
Solvation:	-6.33373
Coulombic:	-46.6604

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.349
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.68
LogP (Chemaxon):	6.1

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