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Chemical ID: 4843340
Chemical ID:
4843340
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-propoxybenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(2)8-10-19)28(26(31)25(22)30)16-6-15-27(3)4/h7-14,23,30H,5-6,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,30,31,2,27,21,23,20,24,7,9,6,10,28,26,3,22,19,8,5,13,18,11,14,15,29,17,12,32,16,4/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5409 |
Area: | 716.99 |
Solvation: | -5.38388 |
Coulombic: | -56.3844 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 0.45 |
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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