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Chemical ID: 4654129
Chemical ID:
4654129
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O4/c1-18-17-20(11-14-22(18)34-7)25(31)23-24(19-9-12-21(13-10-19)28(2,3)4)30(27(33)26(23)32)16-8-15-29(5)6/h9-14,17,24,32H,8,15-16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,32,33,9,29,19,23,5,20,22,6,30,28,3,2,18,4,21,7,12,17,10,13,14,24,31,16,11,34,15,8/E:(2,3,4)(5,6)(9,10)(12,13)/rA:34cCCCCCCCOCCOCCCONCCCCCCCCCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;s16;s28;s29;s30;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8902 |
Area: | 739.296 |
Solvation: | -5.59217 |
Coulombic: | -56.2731 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.37 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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