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Chemical ID: 7033717
Chemical ID:
7033717
Name [?]:
1-benzyl-4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C31H33NO5/c1-3-5-9-19-37-26-14-10-13-24(20-26)28-27(29(33)23-15-17-25(18-16-23)36-4-2)30(34)31(35)32(28)21-22-11-7-6-8-12-22/h6-8,10-18,20,28,34H,3-5,9,19,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,3,23,22,24,4,9,21,25,10,8,30,34,31,33,5,12,19,20,29,11,32,7,14,13,27,15,16,18,28,26,17,35,6/E:(7,8)(11,12)(15,16)(17,18)/rA:37cCCCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO5 |
All Atoms: | 70 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5895 |
Area: | 789.592 |
Solvation: | -6.15033 |
Coulombic: | -60.8748 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.08 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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