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Chemical ID: 6431999
Chemical ID:
6431999
Name [?]:
5-(4-benzyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C3C(=C(C(=O)N3CC4CCCO4)O)C(=O)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C29H26ClNO5/c30-22-12-8-21(9-13-22)27(32)25-26(31(29(34)28(25)33)17-24-7-4-16-35-24)20-10-14-23(15-11-20)36-18-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,26,33H,4,7,16-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,3,5,23,31,35,11,13,32,34,10,14,25,21,7,4,12,30,33,9,22,16,15,28,17,18,36,20,29,27,19,26,8/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:36cCCCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s22s25;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26ClNO5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6725 |
Area: | 753.122 |
Solvation: | -6.15554 |
Coulombic: | -61.4987 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.973 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.8 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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