Chemical ID: 6614400

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCCOC)O)OCC(C)C
Chemical ID:
6614400
Name [?]:
5-(4-fluorophenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCCOC)O)OCC(C)C
InChi [?]:
InChI=1/C26H30FNO5/c1-16(2)15-33-20-10-11-21(17(3)14-20)24(29)22-23(18-6-8-19(27)9-7-18)28(12-5-13-32-4)26(31)25(22)30/h6-11,14,16,23,30H,5,12-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,27,24,17,21,18,20,5,6,23,25,3,30,31,2,16,19,4,7,10,15,8,11,12,22,14,9,28,13,26,29/E:(1,2)(6,7)(8,9)/rA:33cCCCCCCCCOCCCONCCCCCCCFCCCOCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s11;s4;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H30FNO5
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:9.58981
Area:684.437
Solvation:-7.52111
Coulombic:-61.9727
Bond Count [?]
All:35
Single:26
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:455.519
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.96
LogP (Chemaxon):3.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue