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Chemical ID: 7017610
Chemical ID:
7017610
Name [?]:
5-(4-butoxyphenyl)-1-(3-diethylaminopropyl)-3-hydroxy-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H38N2O5/c1-5-8-19-36-23-15-13-21(14-16-23)26-25(27(32)22-11-9-12-24(20-22)35-4)28(33)29(34)31(26)18-10-17-30(6-2)7-3/h9,11-16,20,26,33H,5-8,10,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,25,36,2,22,24,3,31,19,30,32,8,10,7,11,20,18,4,34,9,29,6,33,13,12,27,14,15,21,17,28,26,16,35,5/E:(2,3)(6,7)(13,14)(15,16)/rA:36cCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s21;s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2383 |
Area: | 807.34 |
Solvation: | -6.94516 |
Coulombic: | -63.1082 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.44 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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