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Chemical ID: 6646545

C=CCc1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

Chemical ID:

6646545

Name [?]:

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

SMILES [?]:

C=CCc1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

InChi [?]:

InChI=1/C27H23BrN2O4/c1-2-8-21-11-6-7-12-24(21)33-19-26(31)30-29-18-22-17-23(28)14-15-25(22)34-27(32)16-13-20-9-4-3-5-10-20/h2-7,9-18H,1,8,19H2,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,31,30,32,6,7,3,29,33,5,8,27,20,21,26,18,16,11,28,4,17,19,9,22,12,24,34,15,14,13,25,10,23/E:(4,5)(9,10)/rA:34nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCBr/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃BrN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8848
Area:	729.378
Solvation:	-6.34965
Coulombic:	-48.6561

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	12
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	519.387
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.33
LogP (Chemaxon):	6.67

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