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Chemical ID: 7018849
Chemical ID:
7018849
Name [?]:
1-(2-dimethylaminoethyl)-4-(2,5-dimethylbenzoyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cc(ccc3C)C
InChi [?]:
InChI=1/C25H30N2O3/c1-6-18-9-11-19(12-10-18)22-21(23(28)20-15-16(2)7-8-17(20)3)24(29)25(30)27(22)14-13-26(4)5/h7-12,15,22,29H,6,13-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,30,29,18,19,2,26,27,4,8,5,7,16,15,24,25,28,3,6,23,10,9,21,11,12,17,14,22,20,13/E:(4,5)(9,10)(11,12)/rA:30cCCCCCCCCCCCCONCCNCCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s17;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O3 |
All Atoms: | 60 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3729 |
Area: | 622.447 |
Solvation: | -4.18824 |
Coulombic: | -49.4594 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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