Chemical ID: 4183851

CC1=C(C(C2=C(N1)CCCC2=O)c3cc4c(cc3Br)OCO4)C(=O)OCCOC
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

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Descriptor Annotations

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