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Chemical ID: 6430898
Chemical ID:
6430898
Name [?]:
ethyl 4-(4-isopropylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C(C)C)C(=O)CC(C2)(C)C)C
InChi [?]:
InChI=1/C24H31NO3/c1-7-28-23(27)20-15(4)25-18-12-24(5,6)13-19(26)22(18)21(20)17-10-8-16(9-11-17)14(2)3/h8-11,14,21,25H,7,12-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,19,20,28,26,27,2,14,16,13,17,25,23,18,7,15,12,9,21,6,11,10,4,24,8,22,5,3/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCOCOCCNCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s10;d21;s21;s23;s9s24;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31NO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3399 |
Area: | 572.824 |
Solvation: | -2.98066 |
Coulombic: | -39.2109 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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