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Chemical ID: 4929822
Chemical ID:
4929822
Name [?]:
methyl 2-(3-methyl-4-phenyl-but-3-enyl)-4,5-dihydrooxazole-4-carboxylate
SMILES [?]:
CC(=Cc1ccccc1)CCC2=NC(CO2)C(=O)OC
InChi [?]:
InChI=1/C16H19NO3/c1-12(10-13-6-4-3-5-7-13)8-9-15-17-14(11-20-15)16(18)19-2/h3-7,10,14H,8-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,7,6,8,5,9,10,11,3,15,2,4,14,12,17,13,18,19,16/E:(4,5)(6,7)/rA:20cCCCCCCCCCCCCNCCOCOOC/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;d12;s13;s14;s12s15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.13332 |
Area: | 497.925 |
Solvation: | -3.3148 |
Coulombic: | -34.5532 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 273.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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