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Chemical ID: 7034866
Chemical ID:
7034866
Name [?]:
4-benzoyl-5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-1-phenethyl-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCc3ccccc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C32H35NO5/c1-3-5-12-21-38-26-18-17-25(22-27(26)37-4-2)29-28(30(34)24-15-10-7-11-16-24)31(35)32(36)33(29)20-19-23-13-8-6-9-14-23/h6-11,13-18,22,29,35H,3-5,12,19-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,27,36,26,28,35,37,4,25,29,34,38,9,8,23,22,5,11,24,33,10,7,12,17,16,31,18,19,21,32,30,20,13,6/E:(8,9)(10,11)(13,14)(15,16)/rA:38cCCCCCOCCCCCCOCCCCCCONCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s18;s17;d31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H35NO5 |
All Atoms: | 73 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2301 |
Area: | 820.673 |
Solvation: | -7.28675 |
Coulombic: | -60.6974 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 513.624 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.97 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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