Chemical ID: 6313737

CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccccc3
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

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Descriptor Annotations

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