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Chemical ID: 4149854
Chemical ID:
4149854
Name [?]:
methyl 2-[2-[4-(1-methyl-1-phenyl-ethyl)phenoxy]acetyl]aminobenzoate
SMILES [?]:
CC(C)(c1ccccc1)c2ccc(cc2)OCC(=O)Nc3ccccc3C(=O)OC
InChi [?]:
InChI=1/C25H25NO4/c1-25(2,18-9-5-4-6-10-18)19-13-15-20(16-14-19)30-17-23(27)26-22-12-8-7-11-21(22)24(28)29-3/h4-16H,17H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,30,7,6,8,24,23,5,9,25,22,11,15,12,14,17,4,10,13,26,21,18,27,2,20,19,28,29,16/E:(1,2)(5,6)(9,10)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCCOCCONCCCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s2;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3933 |
Area: | 647.276 |
Solvation: | -4.78864 |
Coulombic: | -51.2408 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.35 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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