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Chemical ID: 4900962
Chemical ID:
4900962
Name [?]:
4-(4-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(2-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O5/c1-5-6-18-34-20-14-12-19(13-15-20)25(30)23-24(21-10-7-8-11-22(21)33-4)29(27(32)26(23)31)17-9-16-28(2)3/h7-8,10-15,24,31H,5-6,9,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,27,2,3,22,23,29,21,24,8,10,7,11,30,28,4,9,6,20,25,14,19,12,15,16,31,18,13,34,17,26,5/E:(2,3)(12,13)(14,15)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s18;s28;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.526 |
Area: | 732.353 |
Solvation: | -5.78283 |
Coulombic: | -64.353 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 0.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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