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Chemical ID: 4183851
Chemical ID:
4183851
Name [?]:
2-methoxyethyl 4-(6-bromobenzo[1,3]dioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES [?]:
CC1=C(C(C2=C(N1)CCCC2=O)c3cc4c(cc3Br)OCO4)C(=O)OCCOC
InChi [?]:
InChI=1/C21H22BrNO6/c1-11-18(21(25)27-7-6-26-2)19(20-14(23-11)4-3-5-15(20)24)12-8-16-17(9-13(12)22)29-10-28-16/h8-9,19,23H,3-7,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,9,8,10,27,26,14,17,21,2,13,18,6,11,15,16,3,4,5,23,19,7,12,24,28,25,22,20/rA:29cCCCCCCNCCCCOCCCCCCBrOCOCOOCCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;s5s10;d11;s4;s13;d14;s15;d16;d13s17;s18;s16;s20;s15s21;s3;d23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22BrNO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.96619 |
Area: | 556.819 |
Solvation: | -5.95429 |
Coulombic: | -59.994 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 464.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.56 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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