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Chemical ID: 7034914
Chemical ID:
7034914
Name [?]:
4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H22ClNO5/c1-2-12-31-19-6-3-5-17(14-19)22-21(23(28)16-8-10-18(26)11-9-16)24(29)25(30)27(22)15-20-7-4-13-32-20/h3-11,13-14,22,29H,2,12,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,20,8,6,19,27,31,28,30,3,21,10,17,26,9,29,5,18,12,11,24,13,14,32,16,25,23,15,4,22/E:(8,9)(10,11)/rA:32cCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;d18;s19;d20;s18s21;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22ClNO5 |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8597 |
Area: | 691.762 |
Solvation: | -6.43433 |
Coulombic: | -57.9818 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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