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Chemical ID: 7035918
Chemical ID:
7035918
Name [?]:
5-(3-benzyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCc4ccccc4)Cc5ccncc5)O
InChi [?]:
InChI=1/C31H26N2O5/c1-37-25-12-10-23(11-13-25)29(34)27-28(33(31(36)30(27)35)19-21-14-16-32-17-15-21)24-8-5-9-26(18-24)38-20-22-6-3-2-4-7-22/h2-18,28,35H,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,19,26,30,18,20,5,7,4,8,33,37,34,36,22,31,24,32,25,6,17,3,21,11,16,9,12,13,35,15,10,38,14,2,23/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:38cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s25;d26;s27;d28;d25s29;s15;s31;s32;d33;s34;d35;d32s36;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O5 |
All Atoms: | 64 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7054 |
Area: | 766.016 |
Solvation: | -7.44495 |
Coulombic: | -63.8371 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 506.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.2 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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