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Chemical ID: 4858358
Chemical ID:
4858358
Name [?]:
4-benzoyl-3-hydroxy-1-(3-morpholinopropyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H32N2O5/c1-2-17-34-22-11-9-20(10-12-22)24-23(25(30)21-7-4-3-5-8-21)26(31)27(32)29(24)14-6-13-28-15-18-33-19-16-28/h3-5,7-12,24,31H,2,6,13-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,32,31,33,18,30,34,7,9,6,10,19,17,21,25,3,22,24,8,29,5,12,11,27,13,14,20,16,28,26,15,23,4/E:(4,5)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:34cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5379 |
Area: | 735.53 |
Solvation: | -6.85038 |
Coulombic: | -64.4298 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.71 |
LogP (Chemaxon): | 0.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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