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Chemical ID: 7291687

Chemical ID:

7291687

Name [?]:

4-[2-oxo-2-(3,4,5-trimethoxyphenyl)-ethoxy]benzonitrile

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)COc2ccc(cc2)C#N

InChi [?]:

InChI=1/C18H17NO5/c1-21-16-8-13(9-17(22-2)18(16)23-3)15(20)11-24-14-6-4-12(10-19)5-7-14/h4-9H,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,19,21,18,22,4,6,23,15,20,5,17,13,3,7,8,24,14,2,11,9,16/E:(1,2)(4,5)(6,7)(8,9)(16,17)(21,22)/rA:24nCOCCCCCCOCOCCOCOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇NO₅
All Atoms:	41
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	4.57221
Area:	549.741
Solvation:	-9.17132
Coulombic:	-38.4317

Bond Count [?]

All:	25
Single:	17
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	327.331
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.33
LogP (Chemaxon):	1.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value