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Chemical ID: 5683998
Chemical ID:
5683998
Name [?]:
(7-methyl-2-oxo-chromen-4-yl)methyl 3,5-dimethylbenzoate
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1)COC(=O)c3cc(cc(c3)C)C
InChi [?]:
InChI=1/C20H18O4/c1-12-4-5-17-16(10-19(21)24-18(17)9-12)11-23-20(22)15-7-13(2)6-14(3)8-15/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,3,4,20,22,18,12,7,13,2,21,19,17,6,5,11,8,15,9,16,14,10/E:(2,3)(7,8)(13,14)/rA:24nCCCCCCCCOOCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s6;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7777 |
Area: | 542.234 |
Solvation: | -2.77817 |
Coulombic: | -40.3903 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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