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Chemical ID: 7015015
Chemical ID:
7015015
Name [?]:
5-(4-butoxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C29H38N2O5/c1-5-7-19-36-23-14-12-21(13-15-23)26-25(28(33)29(34)31(26)17-9-16-30(3)4)27(32)22-10-8-11-24(20-22)35-18-6-2/h8,10-15,20,26,33H,5-7,9,16-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,22,23,2,35,3,29,19,28,30,8,10,7,11,20,18,34,4,32,9,27,6,31,13,12,25,14,15,21,17,26,24,16,33,5/E:(3,4)(12,13)(14,15)/rA:36cCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s21;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4575 |
Area: | 814.187 |
Solvation: | -6.89717 |
Coulombic: | -63.4879 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.37 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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