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Chemical ID: 4439885
Chemical ID:
4439885
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(3-phenoxyphenyl)-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)C3C(=C(C(=O)N3CC4CCCO4)O)C(=O)c5ccc(cc5)F
InChi [?]:
InChI=1/C28H24FNO5/c29-20-13-11-18(12-14-20)26(31)24-25(30(28(33)27(24)32)17-23-10-5-15-34-23)19-6-4-9-22(16-19)35-21-7-2-1-3-8-21/h1-4,6-9,11-14,16,23,25,32H,5,10,15,17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,10,23,11,3,5,9,22,30,34,31,33,24,13,20,29,12,32,4,8,21,15,14,27,16,17,35,19,28,26,18,25,7/E:(2,3)(7,8)(11,12)(13,14)/rA:35cCCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s21s24;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24FNO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9938 |
Area: | 689.678 |
Solvation: | -6.24812 |
Coulombic: | -64.1577 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 473.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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