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Chemical ID: 6620999

COc1ccc(cc1)C=NNC(=O)c2cc(ccc2OCc3ccccc3)Br

Chemical ID:

6620999

Name [?]:

2-benzyloxy-5-bromo-N-[(4-methoxyphenyl)methyleneamino]benzamide

SMILES [?]:

COc1ccc(cc1)C=NNC(=O)c2cc(ccc2OCc3ccccc3)Br

InChi [?]:

InChI=1/C22H19BrN2O3/c1-27-19-10-7-16(8-11-19)14-24-25-22(26)20-13-18(23)9-12-21(20)28-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,23,27,5,7,17,4,8,18,15,9,21,6,22,16,3,14,19,12,28,10,11,13,2,20/E:(3,4)(5,6)(7,8)(10,11)/rA:28nCOCCCCCCCNNCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71801
Area:	620.207
Solvation:	-6.78717
Coulombic:	-34.4353

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.302
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.33
LogP (Chemaxon):	5.31

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

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Chemical Mix	Source	External ID	Descriptor	Value