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Chemical ID: 4487949
Chemical ID:
4487949
Name [?]:
methyl 2-methyl-3-(4-tert-butylbenzoyl)amino-benzoate
SMILES [?]:
Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C(=O)OC
InChi [?]:
InChI=1/C20H23NO3/c1-13-16(19(23)24-5)7-6-8-17(13)21-18(22)14-9-11-15(12-10-14)20(2,3)4/h6-12H,1-5H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,24,5,4,6,12,16,13,15,2,11,14,3,7,9,21,17,8,10,22,23/E:(2,3,4)(9,10)(11,12)/rA:24nCCCCCCCNCOCCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s3;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3086 |
Area: | 547.016 |
Solvation: | -2.36677 |
Coulombic: | -43.7162 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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