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Chemical ID: 6614807
Chemical ID:
6614807
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)F)OC)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C29H29FN2O5/c1-31(2)15-8-16-32-26(19-9-7-12-22(17-19)37-21-10-5-4-6-11-21)25(28(34)29(32)35)27(33)20-13-14-24(36-3)23(30)18-20/h4-7,9-14,17-18,26,34H,8,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,24,35,34,36,27,5,26,33,37,28,17,18,4,6,30,21,25,16,32,29,20,19,9,8,14,10,11,22,2,7,15,13,12,23,31/E:(1,2)(5,6)(10,11)/rA:37cCNCCCCNCCCCOOCOCCCCCCFOCCCCCCCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s19;s23;s8;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29FN2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2329 |
Area: | 729.413 |
Solvation: | -8.00241 |
Coulombic: | -66.7264 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 504.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.97 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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