Chemical ID: 4858561

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F
Chemical ID:
4858561
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,29H,4,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,21,2,7,8,6,26,30,27,29,18,17,3,10,25,9,28,5,12,11,23,13,14,31,19,16,24,22,15,4/E:(2,3)(8,9)(10,11)/rA:31cCCCOCCCCCCCCCCONCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27FN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.5825
Area:673.422
Solvation:-6.25309
Coulombic:-59.4581
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):0.36

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Descriptor Annotations

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