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Chemical ID: 6646498

C=CCc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

6646498

Name [?]:

[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

C=CCc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,7,3,5,8,18,22,27,31,28,30,19,21,16,11,17,4,26,29,20,9,12,24,32,15,14,13,25,10,23/E:(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.8602
Area:	720.195
Solvation:	-6.14463
Coulombic:	-48.7674

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.349
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.06
LogP (Chemaxon):	6.08

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value