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Chemical ID: 4921616
Chemical ID:
4921616
Name [?]:
3-(3-phenoxyphenyl)-2-phenyl-prop-2-enenitrile
SMILES [?]:
c1ccc(cc1)C(=Cc2cccc(c2)Oc3ccccc3)C#N
InChi [?]:
InChI=1/C21H15NO/c22-16-19(18-9-3-1-4-10-18)14-17-8-7-13-21(15-17)23-20-11-5-2-6-12-20/h1-15H
InChi Info:
AuxInfo=1/0/N:1,19,2,6,18,20,11,10,3,5,17,21,12,8,14,22,9,4,7,16,13,23,15/E:(3,4)(5,6)(9,10)(11,12)/rA:23nCCCCCCCCCCCCCCOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;d17;s18;d19;d16s20;s7;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15NO |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2073 |
Area: | 500.596 |
Solvation: | -2.3076 |
Coulombic: | -15.7005 |
Bond Count [?]
All: | 25 |
Single: | 14 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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