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Chemical ID: 6621072

COc1cc(ccc1OCC=C)C=NNC(=O)c2cc(ccc2OCc3ccccc3)Br

Chemical ID:

6621072

Name [?]:

N-[(4-allyloxy-3-methoxy-phenyl)methyleneamino]-2-benzyloxy-5-bromo-benzamide

SMILES [?]:

COc1cc(ccc1OCC=C)C=NNC(=O)c2cc(ccc2OCc3ccccc3)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:12,1,11,29,28,30,27,31,6,21,7,22,10,4,19,13,25,26,5,20,18,23,8,3,16,32,14,15,17,2,9,24/E:(5,6)(7,8)/rA:32nCOCCCCCCOCCCCNNCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;d27;s28;d29;d26s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.68445
Area:	706.849
Solvation:	-8.98679
Coulombic:	-42.3612

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.365
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.59
LogP (Chemaxon):	5.79

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