Chemical ID: 6614807

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)F)OC)c3cccc(c3)Oc4ccccc4
Chemical ID:
6614807
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)F)OC)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C29H29FN2O5/c1-31(2)15-8-16-32-26(19-9-7-12-22(17-19)37-21-10-5-4-6-11-21)25(28(34)29(32)35)27(33)20-13-14-24(36-3)23(30)18-20/h4-7,9-14,17-18,26,34H,8,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,24,35,34,36,27,5,26,33,37,28,17,18,4,6,30,21,25,16,32,29,20,19,9,8,14,10,11,22,2,7,15,13,12,23,31/E:(1,2)(5,6)(10,11)/rA:37cCNCCCCNCCCCOOCOCCCCCCFOCCCCCCCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s19;s23;s8;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H29FN2O5
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:10.2329
Area:729.413
Solvation:-8.00241
Coulombic:-66.7264
Bond Count [?]
All:40
Single:28
Double:12
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:504.549
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.97
LogP (Chemaxon):0.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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