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Chemical ID: 7018824
Chemical ID:
7018824
Name [?]:
5-(4-butoxyphenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3cc(ccc3C)C
InChi [?]:
InChI=1/C27H33NO5/c1-5-6-16-33-21-12-10-20(11-13-21)24-23(25(29)22-17-18(2)8-9-19(22)3)26(30)27(31)28(24)14-7-15-32-4/h8-13,17,24,30H,5-7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,32,22,2,3,19,29,30,8,10,7,11,18,20,4,27,28,31,9,6,26,13,12,24,14,15,17,25,23,16,21,5/E:(10,11)(12,13)/rA:33cCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s14;s13;d24;s24;s26;d27;s28;d29;d26s30;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33NO5 |
All Atoms: | 66 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7273 |
Area: | 696.14 |
Solvation: | -6.67617 |
Coulombic: | -59.0113 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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