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Chemical ID: 7036179
Chemical ID:
7036179
Name [?]:
5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H34N2O6/c1-4-6-7-17-39-25-15-12-23(18-26(25)38-5-2)28-27(29(34)22-10-13-24(37-3)14-11-22)30(35)31(36)33(28)20-21-9-8-16-32-19-21/h8-16,18-19,28,35H,4-7,17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,39,2,14,3,4,25,24,33,37,9,34,36,8,26,5,11,28,22,23,32,10,35,7,12,17,16,30,18,19,27,21,31,29,20,38,13,6/E:(10,11)(13,14)/rA:39cCCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O6 |
All Atoms: | 73 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3709 |
Area: | 821.417 |
Solvation: | -9.16454 |
Coulombic: | -69.37 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.48 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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