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Chemical ID: 7034885
Chemical ID:
7034885
Name [?]:
4-benzoyl-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C30H32N2O5/c1-4-36-25-17-23(12-13-24(25)37-16-14-20(2)3)27-26(28(33)22-10-6-5-7-11-22)29(34)30(35)32(27)19-21-9-8-15-31-18-21/h5-13,15,17-18,20,27,34H,4,14,16,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,35,34,36,25,24,33,37,7,8,12,26,11,5,28,22,13,23,32,6,9,4,17,16,30,18,19,27,21,31,29,20,3,10/E:(2,3)(6,7)(10,11)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.511 |
Area: | 770.737 |
Solvation: | -7.75742 |
Coulombic: | -63.3654 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.5 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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