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Chemical ID: 5509227

COc1ccc(cc1OC)C(=Cc2ccc(c(c2)OC)OCc3ccccc3)C#N

Chemical ID:

5509227

Name [?]:

3-(4-benzyloxy-3-methoxy-phenyl)-2-(3,4-dimethoxyphenyl)-prop-2-enenitrile

SMILES [?]:

COc1ccc(cc1OC)C(=Cc2ccc(c(c2)OC)OCc3ccccc3)C#N

InChi [?]:

InChI=1/C25H23NO4/c1-27-22-12-10-20(15-25(22)29-3)21(16-26)13-19-9-11-23(24(14-19)28-2)30-17-18-7-5-4-6-8-18/h4-15H,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,10,26,25,27,24,28,14,5,15,4,12,18,7,29,22,23,13,6,11,3,16,17,8,30,2,19,9,21/E:(5,6)(7,8)/rA:30nCOCCCCCCOCCCCCCCCCOCOCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s11;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃NO₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.54586
Area:	650.632
Solvation:	-8.71995
Coulombic:	-33.9253

Bond Count [?]

All:	32
Single:	21
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	401.454
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.71
LogP (Chemaxon):	4.75

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

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

Chemical Mix	Source	External ID	Descriptor	Value