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Chemical ID: 7298483
Chemical ID:
7298483
Name [?]:
ethyl 2-[(3,4-dimethoxybenzoyl)oxymethyl]-4-methyl-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2ccccc2nc1COC(=O)c3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C23H23NO6/c1-5-29-23(26)21-14(2)16-8-6-7-9-17(16)24-18(21)13-30-22(25)15-10-11-19(27-3)20(12-15)28-4/h6-12H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,29,27,2,10,11,9,12,21,22,25,16,7,20,8,13,15,23,24,6,18,4,14,19,5,28,26,3,17/rA:30nCCOCOCCCCCCCCNCCOCOCCCCCCOCOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s10;d11;s8s12;d13;d6s14;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO6 |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.111 |
Area: | 649.984 |
Solvation: | -6.1386 |
Coulombic: | -59.4691 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 409.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.22 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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