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Chemical ID: 5649221
Chemical ID:
5649221
Name [?]:
3-(4-benzyloxyphenyl)-2-phenyl-prop-2-enenitrile
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C(C#N)c3ccccc3
InChi [?]:
InChI=1/C22H17NO/c23-16-21(20-9-5-2-6-10-20)15-18-11-13-22(14-12-18)24-17-19-7-3-1-4-8-19/h1-15H,17H2
InChi Info:
AuxInfo=1/0/N:1,22,2,6,21,23,3,5,20,24,11,13,10,14,15,17,7,12,4,19,16,9,18,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCOCCCCCCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;t17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17NO |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7356 |
Area: | 551.231 |
Solvation: | -3.04519 |
Coulombic: | -15.7738 |
Bond Count [?]
All: | 26 |
Single: | 15 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.5 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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