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Chemical ID: 4658767
Chemical ID:
4658767
Name [?]:
3-hydroxy-4-(4-methylbenzoyl)-5-phenyl-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3)Cc4ccncc4)O
InChi [?]:
InChI=1/C24H20N2O3/c1-16-7-9-19(10-8-16)22(27)20-21(18-5-3-2-4-6-18)26(24(29)23(20)28)15-17-11-13-25-14-12-17/h2-14,21,28H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,3,7,4,6,24,28,25,27,22,2,23,16,5,10,15,8,11,12,26,14,9,29,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29cCCCCCCCCOCCCONCCCCCCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s25;d26;d23s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5684 |
Area: | 599.615 |
Solvation: | -4.42193 |
Coulombic: | -49.3316 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.09 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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