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Chemical ID: 7033603
Chemical ID:
7033603
Name [?]:
5-(3-butoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C29H30N2O5/c1-3-5-17-36-24-8-6-7-22(18-24)26-25(27(32)21-9-11-23(12-10-21)35-4-2)28(33)29(34)31(26)19-20-13-15-30-16-14-20/h6-16,18,26,33H,3-5,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,35,3,8,9,7,29,33,30,32,20,24,21,23,4,11,18,19,28,10,31,6,13,12,26,14,15,22,17,27,25,16,34,5/E:(9,10)(11,12)(13,14)(15,16)/rA:36cCCCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1435 |
Area: | 759.719 |
Solvation: | -6.84952 |
Coulombic: | -63.1006 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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