Chemical ID: 7383831

Cc1ccc(cc1C)C(=O)CC2c3ccccc3C(=O)O2
Chemical ID:
7383831
Name [?]:
3-[2-(3,4-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one
SMILES [?]:
Cc1ccc(cc1C)C(=O)CC2c3ccccc3C(=O)O2
InChi [?]:
InChI=1/C18H16O3/c1-11-7-8-13(9-12(11)2)16(19)10-17-14-5-3-4-6-15(14)18(20)21-17/h3-9,17H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,15,16,14,17,3,4,6,11,2,7,5,13,18,9,12,19,10,20,21/rA:21cCCCCCCCCCOCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16O3
All Atoms:37
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:8.07054
Area:481.086
Solvation:-3.95661
Coulombic:-27.8378
Bond Count [?]
All:23
Single:15
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:280.318
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.11
LogP (Chemaxon):3.58

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Descriptor Annotations

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