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Chemical ID: 4556050
Chemical ID:
4556050
Name [?]:
ethyl 2-(3-benzofuran-2-yl-4-oxo-chromen-7-yl)oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)c3cc4ccccc4o3
InChi [?]:
InChI=1/C22H18O6/c1-3-25-22(24)13(2)27-15-8-9-16-19(11-15)26-12-17(21(16)23)20-10-14-6-4-5-7-18(14)28-20/h4-13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,2,24,25,23,26,10,11,21,14,16,6,22,9,12,17,27,13,20,18,4,19,5,3,15,8,28/rA:28cCCOCOCCOCCCCCCOCCCOCCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39046 |
Area: | 601.263 |
Solvation: | -5.64111 |
Coulombic: | -50.5224 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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