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Chemical ID: 5688772
Chemical ID:
5688772
Name [?]:
(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl 2-methylbenzoate
SMILES [?]:
Cc1ccccc1C(=O)OCc2cc(=O)oc3c2cc(c(c3)C)C(C)C
InChi [?]:
InChI=1/C22H22O4/c1-13(2)18-11-19-16(10-21(23)26-20(19)9-15(18)4)12-25-22(24)17-8-6-5-7-14(17)3/h5-11,13H,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:25,26,1,23,4,5,3,6,22,13,19,11,24,2,21,12,7,20,18,17,14,8,15,9,10,16/E:(1,2)/rA:26nCCCCCCCCOOCCCCOOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;s14;s16;s12s17;d18;s19;d20;d17s21;s21;s20;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6713 |
Area: | 573.919 |
Solvation: | -2.67665 |
Coulombic: | -41.2446 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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