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Chemical ID: 4661110
Chemical ID:
4661110
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OCc4ccccc4
InChi [?]:
InChI=1/C31H33NO5/c1-4-22-11-13-24(14-12-22)28-27(30(34)31(35)32(28)17-8-18-36-3)29(33)26-16-15-25(19-21(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,34H,4,8,17-18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,19,2,35,34,36,16,33,37,4,8,5,7,25,24,15,17,27,31,28,3,32,6,26,23,10,9,21,11,12,14,22,20,13,18,30/E:(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCCONCCCOCOCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.139 |
Area: | 765.148 |
Solvation: | -6.98966 |
Coulombic: | -60.41 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.33 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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