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Chemical ID: 7035406
Chemical ID:
7035406
Name [?]:
5-(3-butoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H26FNO5/c1-3-4-13-31-19-7-5-6-17(15-19)21-20(22(27)16-8-10-18(25)11-9-16)23(28)24(29)26(21)12-14-30-2/h5-11,15,21,28H,3-4,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,3,8,9,7,26,30,27,29,18,4,19,11,25,10,28,6,13,12,23,14,15,31,17,24,22,16,20,5/E:(8,9)(10,11)/rA:31cCCCCOCCCCCCCCCCONCCOCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s14;s13;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26FNO5 |
All Atoms: | 57 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.93945 |
Area: | 662.914 |
Solvation: | -6.6334 |
Coulombic: | -62.9291 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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