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Chemical ID: 7035732
Chemical ID:
7035732
Name [?]:
5-(3-ethoxy-4-pentoxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C30H31FN2O5/c1-3-5-6-16-38-24-14-11-22(17-25(24)37-4-2)27-26(28(34)21-9-12-23(31)13-10-21)29(35)30(36)33(27)19-20-8-7-15-32-18-20/h7-15,17-18,27,35H,3-6,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,4,25,24,33,37,9,34,36,8,26,5,11,28,22,23,32,10,35,7,12,17,16,30,18,19,38,27,21,31,29,20,13,6/E:(9,10)(12,13)/rA:38cCCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCCF/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31FN2O5 |
All Atoms: | 69 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8179 |
Area: | 788.87 |
Solvation: | -8.9038 |
Coulombic: | -65.8334 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.576 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.72 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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