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Chemical ID: 7035689
Chemical ID:
7035689
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-1-(3-dimethylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C28H35FN2O5/c1-5-7-17-36-22-14-11-20(18-23(22)35-6-2)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-8-15-30(3)4/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,25,26,2,13,3,22,31,35,8,32,34,7,23,21,4,10,30,9,33,6,11,16,15,28,17,18,36,24,20,29,27,19,12,5/E:(3,4)(9,10)(12,13)/rA:36cCCCCOCCCCCCOCCCCCCONCCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s24;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN2O5 |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0838 |
Area: | 783.555 |
Solvation: | -8.50505 |
Coulombic: | -65.8203 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.91 |
LogP (Chemaxon): | 0.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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