Chemical ID: 4522137

CC1=C(C(C2=C(N1)CCCC2=O)c3cc4c(cc3Cl)OCO4)C(=O)OC5CCCCC5
Chemical ID:
4522137
Name [?]:
cyclohexyl 4-(6-chlorobenzo[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(cc3Cl)OCO4)C(=O)OC5CCCCC5
InChi [?]:
InChI=1/C24H26ClNO5/c1-13-21(24(28)31-14-6-3-2-4-7-14)22(23-17(26-13)8-5-9-18(23)27)15-10-19-20(11-16(15)25)30-12-29-19/h10-11,14,22,26H,2-9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,9,27,31,8,10,14,17,21,2,26,13,18,6,11,15,16,3,4,5,23,19,7,12,24,22,20,25/E:(3,4)(6,7)/rA:31cCCCCCCNCCCCOCCCCCCClOCOCOOCCCCCC/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;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26ClNO5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.6549
Area:581.4
Solvation:-3.8801
Coulombic:-54.3974
Bond Count [?]
All:35
Single:28
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:443.92
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.4
LogP (Chemaxon):2.79

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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