Chemical ID: 4835416

CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
Chemical ID:
4835416
Name [?]:
4-benzoyl-3-hydroxy-1-(2-methoxyethyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C24H27NO4/c1-24(2,3)18-12-10-16(11-13-18)20-19(21(26)17-8-6-5-7-9-17)22(27)23(28)25(20)14-15-29-4/h5-13,20,27H,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,27,26,28,25,29,7,9,6,10,17,18,8,24,5,12,11,22,13,14,2,16,23,21,15,19/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCCCCCCCONCCOCOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s13;s12;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27NO4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.9457
Area:619.016
Solvation:-4.52971
Coulombic:-53.7136
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:393.476
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.83
LogP (Chemaxon):3.69

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Descriptor Annotations

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