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Chemical ID: 5034715
Chemical ID:
5034715
Name [?]:
methyl 2-(2-methoxycarbonyl-5-methyl-phenyl)-4-methyl-benzoate
SMILES [?]:
Cc1ccc(c(c1)c2cc(ccc2C(=O)OC)C)C(=O)OC
InChi [?]:
InChI=1/C18H18O4/c1-11-5-7-13(17(19)21-3)15(9-11)16-10-12(2)6-8-14(16)18(20)22-4/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,22,17,3,11,4,12,7,9,2,10,5,13,6,8,19,14,20,15,21,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCCCCCCCCCOOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s10;s5;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49626 |
Area: | 484.782 |
Solvation: | -2.62329 |
Coulombic: | -41.4686 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 298.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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