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Chemical ID: 7017536
Chemical ID:
7017536
Name [?]:
1-benzyl-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)Cc4ccccc4)O
InChi [?]:
InChI=1/C26H24N2O4/c1-2-15-32-21-10-6-9-20(16-21)24(29)22-23(19-11-13-27-14-12-19)28(26(31)25(22)30)17-18-7-4-3-5-8-18/h3-14,16,23,30H,2,15,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,7,27,31,8,6,20,24,21,23,3,10,25,26,19,9,5,13,18,11,14,15,22,17,12,32,16,4/E:(4,5)(7,8)(11,12)(13,14)/rA:32cCCCOCCCCCCCOCCCONCCCCNCCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O4 |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7977 |
Area: | 669.119 |
Solvation: | -5.93028 |
Coulombic: | -55.9168 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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