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Chemical ID: 6646497

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

6646497

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C25H23BrN2O4/c1-17(2)19-7-13-22(14-8-19)31-16-24(29)28-27-15-18-3-11-23(12-4-18)32-25(30)20-5-9-21(26)10-6-20/h3-15,17H,16H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,18,22,27,31,5,9,28,30,19,21,6,8,16,11,2,17,4,26,29,7,20,12,24,32,15,14,13,25,10,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;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:	C₂₅H₂₃BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9433
Area:	723.785
Solvation:	-6.15132
Coulombic:	-47.4192

Bond Count [?]

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

Chemical Properties

Molecular Weight:	495.365
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.38
LogP (Chemaxon):	6.23

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