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Chemical ID: 4827861
Chemical ID:
4827861
Name [?]:
5-(4-ethoxyphenyl)-3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(c(c4)C)OCC(C)C
InChi [?]:
InChI=1/C30H32N2O5/c1-5-36-24-11-8-22(9-12-24)27-26(29(34)30(35)32(27)17-21-7-6-14-31-16-21)28(33)23-10-13-25(20(4)15-23)37-18-19(2)3/h6-16,19,27,34H,5,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,37,32,2,19,18,6,8,27,5,9,28,20,31,22,16,34,35,30,17,7,26,4,29,11,10,24,12,13,21,15,25,23,14,3,33/E:(2,3)(8,9)(11,12)/rA:37cCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s30;s29;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4172 |
Area: | 775.428 |
Solvation: | -6.96848 |
Coulombic: | -62.9473 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.21 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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