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Chemical ID: 6886261

COc1ccc(cc1OC)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

Chemical ID:

6886261

Name [?]:

3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-(3,4-dimethoxyphenyl)-prop-2-enamide

SMILES [?]:

COc1ccc(cc1OC)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C25H24ClNO5/c1-29-21-12-10-20(15-24(21)31-3)27-25(28)13-7-17-6-11-22(23(14-17)30-2)32-16-18-4-8-19(26)9-5-18/h4-15H,16H2,1-3H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,10,27,31,17,15,28,30,5,18,4,14,21,7,25,16,26,29,6,3,19,20,8,12,32,11,13,2,22,9,24/E:(4,5)(8,9)/rA:32nCOCCCCCCOCNCOCCCCCCCCOCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄ClNO₅
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36497
Area:	698.521
Solvation:	-9.09807
Coulombic:	-50.7587

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	453.914
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.72
LogP (Chemaxon):	4.98

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