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Chemical ID: 5642711
Chemical ID:
5642711
Name [?]:
4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)OCCOc2ccc(cc2)c3ccc(cc3)C#N)Cl
InChi [?]:
InChI=1/C21H16ClNO2/c22-20-3-1-2-4-21(20)25-14-13-24-19-11-9-18(10-12-19)17-7-5-16(15-23)6-8-17/h1-12H,13-14H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,19,21,18,22,13,15,12,16,9,8,23,20,17,14,11,4,5,25,24,10,7/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCOCCOCCCCCCCCCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s19;d20;d17s21;s20;t23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClNO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97907 |
Area: | 591.568 |
Solvation: | -4.81013 |
Coulombic: | -21.3495 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.81 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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