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Chemical ID: 7033560
Chemical ID:
7033560
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-phenethyl-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCc3ccccc3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C30H31NO5/c1-3-19-36-25-12-8-11-23(20-25)27-26(28(32)22-13-15-24(16-14-22)35-4-2)29(33)30(34)31(27)18-17-21-9-6-5-7-10-21/h5-16,20,27,33H,3-4,17-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,35,22,21,23,7,20,24,8,6,29,33,30,32,18,17,3,10,19,28,9,31,5,12,11,26,13,14,16,27,25,15,34,4/E:(6,7)(9,10)(13,14)(15,16)/rA:36cCCCOCCCCCCCCCCONCCCCCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31NO5 |
All Atoms: | 67 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0805 |
Area: | 773.187 |
Solvation: | -6.24919 |
Coulombic: | -60.2867 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.1 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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