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Chemical ID: 7034521
Chemical ID:
7034521
Name [?]:
4-benzoyl-5-(3-butoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H26N2O4/c1-2-3-15-33-22-13-7-12-21(16-22)24-23(25(30)20-10-5-4-6-11-20)26(31)27(32)29(24)18-19-9-8-14-28-17-19/h4-14,16-17,24,31H,2-3,15,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,31,30,32,8,21,20,29,33,9,7,22,4,11,24,18,19,28,10,6,13,12,26,14,15,23,17,27,25,16,5/E:(5,6)(10,11)/rA:33cCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4 |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8716 |
Area: | 696.86 |
Solvation: | -5.54987 |
Coulombic: | -57.0192 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.92 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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