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Chemical ID: 4574499
Chemical ID:
4574499
Name [?]:
2-[(4-ethoxyphenyl)methylene]-6-hydroxy-benzofuran-3-one
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C17H14O4/c1-2-20-13-6-3-11(4-7-13)9-16-17(19)14-8-5-12(18)10-15(14)21-16/h3-10,18H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,8,16,5,9,15,10,18,7,17,4,14,19,11,12,21,13,3,20/E:(3,4)(6,7)/rA:21nCCOCCCCCCCCCOCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70465 |
Area: | 470.601 |
Solvation: | -4.06039 |
Coulombic: | -41.222 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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