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Chemical ID: 4645682
Chemical ID:
4645682
Name [?]:
4-(4-butoxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O4/c1-6-7-17-34-22-13-14-23(20(3)18-22)26(31)24-25(21-11-9-19(2)10-12-21)30(28(33)27(24)32)16-8-15-29(4)5/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,12,32,33,2,3,29,23,25,22,26,7,8,30,28,4,11,24,10,21,6,9,15,20,13,16,17,31,19,14,34,18,5/E:(4,5)(9,10)(11,12)/rA:34cCCCCOCCCCCCCCOCCCONCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7067 |
Area: | 727.63 |
Solvation: | -5.48403 |
Coulombic: | -56.3465 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.55 |
LogP (Chemaxon): | 1.32 |
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
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