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Chemical ID: 7034716
Chemical ID:
7034716
Name [?]:
4-benzoyl-5-(3-ethoxy-4-propoxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C28H28N2O5/c1-3-15-35-22-13-12-21(16-23(22)34-4-2)25-24(26(31)20-10-6-5-7-11-20)27(32)28(33)30(25)18-19-9-8-14-29-17-19/h5-14,16-17,25,32H,3-4,15,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,12,33,32,34,23,22,31,35,7,6,24,3,9,26,20,21,30,8,5,10,15,14,28,16,17,25,19,29,27,18,11,4/E:(6,7)(10,11)/rA:35cCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O5 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.448 |
Area: | 729.705 |
Solvation: | -7.79464 |
Coulombic: | -62.7604 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.42 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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