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Chemical ID: 6612699
Chemical ID:
6612699
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-5-(p-tolyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C25H22N2O4/c1-16-3-5-18(6-4-16)22-21(23(28)19-7-9-20(31-2)10-8-19)24(29)25(30)27(22)15-17-11-13-26-14-12-17/h3-14,22,29H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,3,7,4,6,25,29,26,28,16,20,17,19,14,2,15,5,24,27,9,8,22,10,11,18,13,23,21,12,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s9;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.13 |
Area: | 636.791 |
Solvation: | -5.78975 |
Coulombic: | -55.3456 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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