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Chemical ID: 6882207

COc1cc(cc(c1OCc2ccccc2)Br)C=CC(=O)Nc3ccccc3

Chemical ID:

6882207

Name [?]:

3-(4-benzyloxy-3-bromo-5-methoxy-phenyl)-N-phenyl-prop-2-enamide

SMILES [?]:

COc1cc(cc(c1OCc2ccccc2)Br)C=CC(=O)Nc3ccccc3

InChi [?]:

InChI=1/C23H20BrNO3/c1-27-21-15-18(12-13-22(26)25-19-10-6-3-7-11-19)14-20(24)23(21)28-16-17-8-4-2-5-9-17/h2-15H,16H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,14,26,13,15,25,27,12,16,24,28,18,19,6,4,10,11,5,23,7,3,20,8,17,22,21,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCOCCCCCCOCCCCCCCBrCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s5;w18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀BrNO₃
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85795
Area:	607.878
Solvation:	-5.33899
Coulombic:	-38.785

Bond Count [?]

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

Chemical Properties

Molecular Weight:	438.314
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.33
LogP (Chemaxon):	5.76

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