Chemical ID: 4568396

CCCCCCc1c(c2ccc(cc2oc1=O)OCC(=O)c3c(n(c4c3cccc4)C)C)C
Chemical ID:
4568396
Name [?]:
7-[2-(1,2-dimethylindol-3-yl)-2-oxo-ethoxy]-3-hexyl-4-methyl-chromen-2-one
SMILES [?]:
CCCCCCc1c(c2ccc(cc2oc1=O)OCC(=O)c3c(n(c4c3cccc4)C)C)C
InChi [?]:
InChI=1/C28H31NO4/c1-5-6-7-8-11-22-18(2)21-15-14-20(16-26(21)33-28(22)31)32-17-25(30)27-19(3)29(4)24-13-10-9-12-23(24)27/h9-10,12-16H,5-8,11,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,32,31,2,3,4,5,28,29,6,27,30,11,10,13,19,8,23,12,9,7,26,25,20,14,22,16,24,21,17,18,15/rA:33nCCCCCCCCCCCCCCOCOOCCOCCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;d16;s12;s18;s19;d20;s20;d22;s23;s24;s22s25;d26;s27;d28;d25s29;s24;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31NO4
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.2956
Area:709.472
Solvation:-5.4412
Coulombic:-40.9332
Bond Count [?]
All:36
Single:26
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:445.55
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.86
LogP (Chemaxon):6.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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