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Chemical ID: 6417003
Chemical ID:
6417003
Name [?]:
3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methylbenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)Cc4cccnc4)O
InChi [?]:
InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,21,27,29H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,3,7,4,6,17,21,18,20,27,29,23,2,24,16,5,19,10,15,8,11,12,28,14,22,9,30,13/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCOCCCONCCCCCCCOCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0233 |
Area: | 616.722 |
Solvation: | -5.39471 |
Coulombic: | -64.2974 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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