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Chemical ID: 6431607
Chemical ID:
6431607
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C29H36N2O4/c1-8-17-35-22-13-14-23(19(2)18-22)26(32)24-25(20-9-11-21(12-10-20)29(3,4)5)31(16-15-30(6)7)28(34)27(24)33/h8-14,18,25,33H,1,15-17H2,2-7H3
InChi Info:
AuxInfo=1/0/N:35,1,23,24,25,29,30,34,17,21,18,20,5,6,27,26,33,3,2,16,19,4,7,10,15,8,11,12,22,28,14,9,31,13,32/E:(3,4,5)(6,7)(9,10)(11,12)/rA:35cCCCCCCCCOCCCONCCCCCCCCCCCCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s14;s26;s27;s28;s28;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6579 |
Area: | 721.115 |
Solvation: | -5.36992 |
Coulombic: | -58.385 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.607 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.84 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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