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Chemical ID: 7022587
Chemical ID:
7022587
Name [?]:
3-hydroxy-4-(4-isopropoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OC(C)C
InChi [?]:
InChI=1/C30H39NO6/c1-6-7-8-18-36-23-12-10-22(11-13-23)27-26(29(33)30(34)31(27)16-9-17-35-5)28(32)25-15-14-24(19-21(25)4)37-20(2)3/h10-15,19-20,27,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,37,33,23,2,3,4,20,9,11,8,12,29,28,19,21,5,31,35,32,10,7,30,27,14,13,25,15,16,18,26,24,17,22,6,34/E:(2,3)(10,11)(12,13)/rA:37cCCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H39NO6 |
All Atoms: | 76 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.356 |
Area: | 798.563 |
Solvation: | -7.60812 |
Coulombic: | -66.4234 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 509.634 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.44 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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