Chemical ID: 4898976

CC(C)(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)O
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

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Descriptor Annotations

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