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Chemical ID: 6431836
Chemical ID:
6431836
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)Cc4ccncc4)O
InChi [?]:
InChI=1/C27H26N2O5/c1-2-3-14-34-22-9-5-7-20(16-22)25(31)23-24(19-6-4-8-21(30)15-19)29(27(33)26(23)32)17-18-10-12-28-13-11-18/h4-13,15-16,24,30,32H,2-3,14,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,22,8,21,9,23,7,29,33,30,32,4,25,11,27,28,20,10,24,6,14,19,12,15,16,31,18,26,13,34,17,5/E:(10,11)(12,13)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8576 |
Area: | 711.56 |
Solvation: | -6.93142 |
Coulombic: | -71.1204 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.506 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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