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Chemical ID: 4898976
Chemical ID:
4898976
Name [?]:
6-hydroxy-2-[(4-tert-butylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C19H18O3/c1-19(2,3)13-6-4-12(5-7-13)10-17-18(21)15-9-8-14(20)11-16(15)22-17/h4-11,20H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,6,10,17,16,11,19,8,5,18,15,20,12,13,2,22,14,21/E:(1,2,3)(4,5)(6,7)/rA:22nCCCCCCCCCCCCCOCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36429 |
Area: | 488.942 |
Solvation: | -2.85926 |
Coulombic: | -35.2974 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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