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Chemical ID: 6431848
Chemical ID:
6431848
Name [?]:
4-(2,5-dimethylbenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-phenethyl-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCc3ccccc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C29H29NO5/c1-4-35-24-17-21(12-13-23(24)31)26-25(27(32)22-16-18(2)10-11-19(22)3)28(33)29(34)30(26)15-14-20-8-6-5-7-9-20/h5-13,16-17,26,31,33H,4,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,34,2,22,21,23,20,24,31,32,7,8,18,17,29,5,30,33,19,6,28,9,4,12,11,26,13,14,16,10,27,25,15,3/E:(6,7)(8,9)/rA:35cCCOCCCCCCOCCCCONCCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9521 |
Area: | 709.845 |
Solvation: | -5.79401 |
Coulombic: | -69.0471 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.544 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.87 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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