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Chemical ID: 7035121
Chemical ID:
7035121
Name [?]:
1-benzyl-4-(4-chlorobenzoyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C29H28ClNO4/c1-19(2)15-16-35-24-10-6-9-22(17-24)26-25(27(32)21-11-13-23(30)14-12-21)28(33)29(34)31(26)18-20-7-4-3-5-8-20/h3-14,17,19,26,33H,15-16,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,23,22,24,9,21,25,10,8,30,34,31,33,4,5,12,19,2,20,29,11,32,7,14,13,27,15,16,35,18,28,26,17,6/E:(1,2)(4,5)(7,8)(11,12)(13,14)/rA:35cCCCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28ClNO4 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8346 |
Area: | 751.947 |
Solvation: | -4.96405 |
Coulombic: | -54.4377 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.99 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.3 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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