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Chemical ID: 7017571
Chemical ID:
7017571
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCC)Cc4ccccc4)O
InChi [?]:
InChI=1/C31H33NO6/c1-4-6-17-38-24-14-10-13-23(18-24)29(33)27-28(22-15-16-25(37-5-2)26(19-22)36-3)32(31(35)30(27)34)20-21-11-8-7-9-12-21/h7-16,18-19,28,34H,4-6,17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,27,2,29,3,35,34,36,8,33,37,9,7,21,22,4,11,25,31,32,20,10,6,23,24,14,19,12,15,16,18,13,38,17,26,28,5/E:(8,9)(11,12)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;s18;s31;s32;d33;s34;d35;d32s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO6 |
All Atoms: | 71 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0129 |
Area: | 791.816 |
Solvation: | -8.78247 |
Coulombic: | -66.023 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.16 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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