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Chemical ID: 6313737
Chemical ID:
6313737
Name [?]:
4-benzoyl-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C25H29NO5/c1-25(2,3)19-11-9-17(10-12-19)21-20(22(28)18-7-5-4-6-8-18)23(29)24(30)26(21)13-15-31-16-14-27/h4-12,21,27,29H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,29,28,30,27,31,7,9,6,10,17,21,18,20,8,26,5,12,11,24,13,14,2,16,22,25,23,15,19/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCCCCCCCCCCCONCCOCCOOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0603 |
Area: | 653.795 |
Solvation: | -6.28458 |
Coulombic: | -69.5138 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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