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Chemical ID: 7015453
Chemical ID:
7015453
Name [?]:
1-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O
InChi [?]:
InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)22(28)20-21(16-8-10-18(25)11-9-16)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,21,29H,4,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,7,8,6,20,24,21,23,27,26,3,10,19,9,22,5,13,18,11,14,15,25,28,17,12,31,16,4/E:(2,3)(8,9)(10,11)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCFCCNCCO/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;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN2O4 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4333 |
Area: | 670.958 |
Solvation: | -6.34068 |
Coulombic: | -59.4194 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.91 |
LogP (Chemaxon): | 0.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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