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Chemical ID: 7034079
Chemical ID:
7034079
Name [?]:
5-(3-butoxyphenyl)-3-hydroxy-1-phenethyl-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCc3ccccc3)O)C(=O)c4ccc(cc4)OCCC
InChi [?]:
InChI=1/C32H35NO5/c1-3-5-21-38-27-13-9-12-25(22-27)29-28(30(34)24-14-16-26(17-15-24)37-20-4-2)31(35)32(36)33(29)19-18-23-10-7-6-8-11-23/h6-17,22,29,35H,3-5,18-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,2,37,3,23,22,24,8,21,25,9,7,30,34,31,33,19,18,36,4,11,20,29,10,32,6,13,12,27,14,15,17,28,26,16,35,5/E:(7,8)(10,11)(14,15)(16,17)/rA:38cCCCCOCCCCCCCCCCONCCCCCCCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H35NO5 |
All Atoms: | 73 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4928 |
Area: | 828.157 |
Solvation: | -6.21116 |
Coulombic: | -61.083 |
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: | 7.03 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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