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Chemical ID: 6609205
Chemical ID:
6609205
Name [?]:
(2,4,6-trimethylphenyl)carbamoylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)COC(=O)c2cc(c3ccccc3c2O)O)C
InChi [?]:
InChI=1/C22H21NO5/c1-12-8-13(2)20(14(3)9-12)23-19(25)11-28-22(27)17-10-18(24)15-6-4-5-7-16(15)21(17)26/h4-10,24,26H,11H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,28,21,22,20,23,7,3,17,12,2,6,4,19,24,16,18,10,5,25,14,9,27,11,26,15,13/E:(2,3)(8,9)(13,14)/rA:28nCCCCCCCCNCOCOCOCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s25;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67079 |
Area: | 595.109 |
Solvation: | -5.20692 |
Coulombic: | -72.1042 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.406 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.6 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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