Chemical ID: 6862992

CC(C)(C)c1ccc(cc1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4c[nH]c5c4cccc5
Chemical ID:
6862992
Name [?]:
6-chloro-3-[2-(1H-indol-3-yl)-2-oxo-ethoxy]-2-(4-tert-butylphenyl)-chromen-4-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4c[nH]c5c4cccc5
InChi [?]:
InChI=1/C29H24ClNO4/c1-29(2,3)18-10-8-17(9-11-18)27-28(26(33)21-14-19(30)12-13-25(21)35-27)34-16-24(32)22-15-31-23-7-5-4-6-20(22)23/h4-15,31H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,34,32,35,7,9,6,10,18,19,16,28,24,8,5,17,31,15,27,30,25,20,13,11,12,2,22,29,26,14,23,21/E:(1,2,3)(8,9)(10,11)/rA:35nCCCCCCCCCCCCCOCCCCCCOClOCCOCCNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s13;s15;d16;s17;d18;d15s19;s11s20;s17;s12;s23;s24;d25;s25;d27;s28;s29;s27s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H24ClNO4
All Atoms:59
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.8356
Area:718.413
Solvation:-5.1247
Coulombic:-46.715
Bond Count [?]
All:39
Single:26
Double:13
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:485.958
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.71
LogP (Chemaxon):6.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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