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Chemical ID: 7014991
Chemical ID:
7014991
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O4/c1-5-16-32-21-9-6-8-20(17-21)24(29)22-23(19-12-10-18(2)11-13-19)28(26(31)25(22)30)15-7-14-27(3)4/h6,8-13,17,23,30H,5,7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,30,31,2,7,27,8,6,21,23,20,24,28,26,3,10,22,19,9,5,13,18,11,14,15,29,17,12,32,16,4/E:(3,4)(10,11)(12,13)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;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: | 64 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.497 |
Area: | 716.233 |
Solvation: | -5.40887 |
Coulombic: | -56.3029 |
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
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Experimental Annotations
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Descriptor Annotations
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