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Chemical ID: 6452619
Chemical ID:
6452619
Name [?]:
2-(3-iodophenyl)-4-[(3-methoxy-4-propoxy-phenyl)methylene]oxazol-5-one
SMILES [?]:
CCCOc1ccc(cc1OC)C=C2C(=O)OC(=N2)c3cccc(c3)I
InChi [?]:
InChI=1/C20H18INO4/c1-3-9-25-17-8-7-13(11-18(17)24-2)10-16-20(23)26-19(22-16)14-5-4-6-15(21)12-14/h4-8,10-12H,3,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,22,21,23,7,6,3,13,9,25,8,20,24,14,5,10,18,15,26,19,16,11,4,17/rA:26nCCCOCCCCCCOCCCCOOCNCCCCCCI/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;s14d18;s18;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18INO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2437 |
Area: | 608.602 |
Solvation: | -4.97132 |
Coulombic: | -42.5332 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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