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Chemical ID: 4211544

COc1cc(c(cc1NC(=O)c2ccccc2)OC)NC(=O)c3ccc(cc3)Br

Chemical ID:

4211544

Name [?]:

N-(4-benzamido-2,5-dimethoxy-phenyl)-4-bromo-benzamide

SMILES [?]:

COc1cc(c(cc1NC(=O)c2ccccc2)OC)NC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H19BrN2O4/c1-28-19-13-18(25-22(27)15-8-10-16(23)11-9-15)20(29-2)12-17(19)24-21(26)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,26)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,19,15,14,16,13,17,24,28,25,27,7,4,12,23,26,8,5,3,6,10,21,29,9,20,11,22,2,18/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCOCCCCCCNCOCCCCCCOCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;s18;s5;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6857
Area:	627.239
Solvation:	-3.99523
Coulombic:	-60.2813

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.301
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.17
LogP (Chemaxon):	4.44

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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