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Chemical ID: 4573655
Chemical ID:
4573655
Name [?]:
6-isopropyl-4-(7-methoxybenzofuran-2-yl)-chromen-2-one
SMILES [?]:
CC(C)c1ccc2c(c1)c(cc(=O)o2)c3cc4cccc(c4o3)OC
InChi [?]:
InChI=1/C21H18O4/c1-12(2)13-7-8-17-15(9-13)16(11-20(22)24-17)19-10-14-5-4-6-18(23-3)21(14)25-19/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,25,19,18,20,5,6,9,16,11,2,4,17,8,10,7,21,15,12,22,13,24,14,23/E:(1,2)/rA:25nCCCCCCCCCCCCOOCCCCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;d10;s11;d12;s7s12;s10;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90595 |
Area: | 539.839 |
Solvation: | -4.59001 |
Coulombic: | -34.9922 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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