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Chemical ID: 4904379
Chemical ID:
4904379
Name [?]:
ethyl 2-[2-(2-furylmethylene)-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc3ccco3)C2=O
InChi [?]:
InChI=1/C18H16O6/c1-3-21-18(20)11(2)23-13-6-7-14-15(10-13)24-16(17(14)19)9-12-5-4-8-22-12/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,2,20,19,10,11,21,17,14,6,18,9,12,13,16,23,4,24,5,3,22,8,15/rA:24cCCOCOCCOCCCCCCOCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;d18;s19;d20;s18s21;s12s16;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.95354 |
Area: | 547.2 |
Solvation: | -5.72646 |
Coulombic: | -49.4993 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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