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Chemical ID: 7024520
Chemical ID:
7024520
Name [?]:
4-(4-fluorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H18FNO5/c1-29-17-10-6-14(7-11-17)20-19(21(26)15-4-8-16(24)9-5-15)22(27)23(28)25(20)13-18-3-2-12-30-18/h2-12,20,27H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,25,29,5,7,26,28,4,8,19,15,6,24,27,3,16,10,9,22,11,12,30,14,23,21,13,2,20/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCOCCCCCCCCCCONCCCCCOOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;d16;s17;d18;s16s19;s11;s10;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FNO5 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.41805 |
Area: | 606.669 |
Solvation: | -7.74866 |
Coulombic: | -59.6363 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.68 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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