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Chemical ID: 4355182
Chemical ID:
4355182
Name [?]:
1-benzyl-4-(4-chlorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Cl)c4ccccc4F
InChi [?]:
InChI=1/C24H17ClFNO3/c25-17-12-10-16(11-13-17)22(28)20-21(18-8-4-5-9-19(18)26)27(24(30)23(20)29)14-15-6-2-1-3-7-15/h1-13,21,29H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,26,27,3,5,25,28,18,22,19,21,7,4,17,20,24,29,10,9,15,11,12,23,30,8,16,14,13/E:(2,3)(6,7)(10,11)(12,13)/rA:30cCCCCCCCNCCCCOOCOCCCCCCClCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17ClFNO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.57794 |
Area: | 579.645 |
Solvation: | -4.91317 |
Coulombic: | -49.2187 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.848 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.69 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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