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Chemical ID: 4829294
Chemical ID:
4829294
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O
InChi [?]:
InChI=1/C31H33NO6/c1-4-5-17-37-26-15-14-23(19-21(26)2)29(33)27-28(32(16-18-36-3)31(35)30(27)34)22-10-9-13-25(20-22)38-24-11-7-6-8-12-24/h6-15,19-20,28,34H,4-5,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,37,2,3,31,30,32,23,22,29,33,24,8,7,34,4,35,10,26,11,21,9,28,25,6,15,20,13,16,17,19,14,38,18,36,5,27/E:(7,8)(11,12)/rA:38cCCCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;d29;s30;d31;d28s32;s19;s34;s35;s36;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2171 |
Area: | 796.909 |
Solvation: | -6.70557 |
Coulombic: | -68.0852 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.98 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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