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Chemical ID: 7035756
Chemical ID:
7035756
Name [?]:
1-(3-dimethylaminopropyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C29H37FN2O5/c1-6-36-24-18-21(10-13-23(24)37-17-14-19(2)3)26-25(27(33)20-8-11-22(30)12-9-20)28(34)29(35)32(26)16-7-15-31(4)5/h8-13,18-19,26,34H,6-7,14-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,15,26,27,2,23,32,36,7,33,35,8,12,24,22,11,5,13,31,6,34,9,4,17,16,29,18,19,37,25,21,30,28,20,3,10/E:(2,3)(4,5)(8,9)(11,12)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s25;s25;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37FN2O5 |
All Atoms: | 74 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6099 |
Area: | 803.207 |
Solvation: | -8.47031 |
Coulombic: | -66.0978 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.41 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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