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Chemical ID: 6412300

Cc1cc(c(cc1Br)C(C)C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C)OC

Chemical ID:

6412300

Name [?]:

[2-[[2-(4-bromo-2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]-4-methoxy-phenyl] acetate

SMILES [?]:

Cc1cc(c(cc1Br)C(C)C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C)OC

InChi [?]:

InChI=1/C22H25BrN2O5/c1-13(2)18-10-19(23)14(3)8-21(18)29-12-22(27)25-24-11-16-9-17(28-5)6-7-20(16)30-15(4)26/h6-11,13H,12H2,1-5H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:10,11,1,28,30,22,23,3,20,6,18,13,9,2,26,19,21,5,7,24,4,14,8,17,16,27,15,29,12,25/E:(1,2)/rA:30nCCCCCCCBrCCCOCCONNCCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s9;s4;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s21;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅BrN₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2248
Area:	679.175
Solvation:	-6.75454
Coulombic:	-50.4112

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.348
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.59
LogP (Chemaxon):	4.72

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

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

Chemical Mix	Source	External ID	Descriptor	Value