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Chemical ID: 4520540
Chemical ID:
4520540
Name [?]:
pentyl 2,7,7-trimethyl-5-oxo-4-(p-tolyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CCCCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C)C(=O)CC(C2)(C)C)C
InChi [?]:
InChI=1/C25H33NO3/c1-6-7-8-13-29-24(28)21-17(3)26-19-14-25(4,5)15-20(27)23(19)22(21)18-11-9-16(2)10-12-18/h9-12,22,26H,6-8,13-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,29,27,28,2,3,4,17,19,16,20,5,26,24,18,10,15,12,22,9,14,13,7,25,11,23,8,6/E:(4,5)(9,10)(11,12)/rA:29cCCCCCOCOCCNCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;s11;d12;s9s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;s22;s24;s12s25;s25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33NO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.347 |
Area: | 612.837 |
Solvation: | -2.97392 |
Coulombic: | -39.6607 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.66 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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