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Chemical ID: 4404353
Chemical ID:
4404353
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-5-(3-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)Cc4cccnc4)O
InChi [?]:
InChI=1/C25H23N3O4/c1-16(2)32-20-9-7-18(8-10-20)23(29)21-22(19-6-4-12-27-14-19)28(25(31)24(21)30)15-17-5-3-11-26-13-17/h3-14,16,22,30H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,28,21,27,20,7,9,6,10,29,22,31,24,25,2,26,8,19,5,13,18,11,14,15,30,23,17,12,32,16,4/E:(1,2)(7,8)(9,10)/rA:32cCCCOCCCCCCCOCCCONCCCCCNCCCCCCNCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;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: | C25H23N3O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2014 |
Area: | 656.988 |
Solvation: | -6.22327 |
Coulombic: | -58.8489 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.2 |
LogP (Chemaxon): | 1.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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