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Chemical ID: 7035039
Chemical ID:
7035039
Name [?]:
5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)COc2cccc(c2)C3C(=C(C(=O)N3Cc4ccco4)O)C(=O)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C29H22ClNO5/c30-22-13-11-20(12-14-22)27(32)25-26(31(29(34)28(25)33)17-24-10-5-15-35-24)21-8-4-9-23(16-21)36-18-19-6-2-1-3-7-19/h1-16,26,33H,17-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,24,3,5,12,10,23,31,35,32,34,25,14,21,7,4,30,13,33,9,22,16,15,28,17,18,36,20,29,27,19,26,8/E:(2,3)(6,7)(11,12)(13,14)/rA:36cCCCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;d18;s15s18;s20;s21;d22;s23;d24;s22s25;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H22ClNO5 |
All Atoms: | 58 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.058 |
Area: | 717.56 |
Solvation: | -6.88097 |
Coulombic: | -59.3193 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.941 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.85 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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