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Chemical ID: 5182303
Chemical ID:
5182303
Name [?]:
2-(1-naphthyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C(C#N)c2cccc3c2cccc3
InChi [?]:
InChI=1/C22H19NO3/c1-24-20-12-15(13-21(25-2)22(20)26-3)11-17(14-23)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,25,24,19,26,20,23,18,13,4,6,15,5,21,14,22,17,3,7,8,16,2,11,9/E:(1,2)(12,13)(20,21)(24,25)/rA:26nCOCCCCCCOCOCCCCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;t15;s14;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82531 |
Area: | 549.737 |
Solvation: | -5.91812 |
Coulombic: | -27.9489 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 345.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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