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Chemical ID: 6149250
Chemical ID:
6149250
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H34N2O3/c1-6-28(7-2)15-8-16-29-24(21-13-10-18(3)11-14-21)23(26(31)27(29)32)25(30)22-17-19(4)9-12-20(22)5/h9-14,17,24,31H,6-8,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,32,25,24,2,4,7,21,28,30,22,27,31,6,8,19,29,20,23,26,18,11,10,16,12,13,3,9,17,15,14/E:(1,2)(6,7)(10,11)(13,14)/rA:32cCCNCCCCCNCCCCOOCOCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s23;s20;s10;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.291 |
Area: | 659.605 |
Solvation: | -4.19915 |
Coulombic: | -49.3457 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 434.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.57 |
LogP (Chemaxon): | 1.46 |
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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