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Chemical ID: 7034774
Chemical ID:
7034774
Name [?]:
4-benzoyl-5-(4-benzyloxy-3-ethoxy-phenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCOC)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C29H29NO6/c1-3-35-24-18-22(14-15-23(24)36-19-20-10-6-4-7-11-20)26-25(27(31)21-12-8-5-9-13-21)28(32)29(33)30(26)16-17-34-2/h4-15,18,26,32H,3,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,15,34,14,16,33,35,13,17,32,36,7,8,24,25,5,11,12,31,6,9,4,19,18,29,20,21,23,30,28,22,26,3,10/E:(6,7)(8,9)(10,11)(12,13)/rA:36cCCOCCCCCCOCCCCCCCCCCCONCCOCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;s18;d19;s20;d21;s18s21;s23;s24;s25;s26;s20;s19;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO6 |
All Atoms: | 65 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4153 |
Area: | 747.688 |
Solvation: | -8.27689 |
Coulombic: | -67.5771 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.7 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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