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Chemical ID: 4854862
Chemical ID:
4854862
Name [?]:
1-(3-diethylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-isopropoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C27H33FN2O4/c1-5-29(6-2)16-7-17-30-24(19-10-14-22(15-11-19)34-18(3)4)23(26(32)27(30)33)25(31)20-8-12-21(28)13-9-20/h8-15,18,24,32H,5-7,16-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,33,34,2,4,7,19,23,26,30,20,22,27,29,6,8,32,25,18,21,28,11,10,16,12,13,24,3,9,17,15,14,31/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:34cCCNCCCCCNCCCCOOCOCCCCCCFCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;s25;d26;s27;d28;d25s29;s28;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8832 |
Area: | 724.94 |
Solvation: | -6.24028 |
Coulombic: | -59.508 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.21 |
LogP (Chemaxon): | 0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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