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Chemical ID: 4656428
Chemical ID:
4656428
Name [?]:
5-(4-chlorophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCCN(C)C)O)OCC(C)C
InChi [?]:
InChI=1/C27H33ClN2O4/c1-17(2)16-34-21-11-12-22(18(3)15-21)25(31)23-24(19-7-9-20(28)10-8-19)30(27(33)26(23)32)14-6-13-29(4)5/h7-12,15,17,24,32H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:33,34,1,27,28,24,17,21,18,20,5,6,25,23,3,31,32,2,16,19,4,7,10,15,8,11,12,22,26,14,9,29,13,30/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCOCCCONCCCCCCCClCCCNCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s26;s11;s4;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33ClN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.923 |
Area: | 733.383 |
Solvation: | -5.41153 |
Coulombic: | -56.6826 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.015 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.46 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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