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Chemical ID: 6616241
Chemical ID:
6616241
Name [?]:
5-(4-butoxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C28H33ClN2O5/c1-2-3-17-36-23-11-7-20(8-12-23)25-24(26(32)21-5-9-22(29)10-6-21)27(33)28(34)31(25)14-4-13-30-15-18-35-19-16-30/h5-12,25,33H,2-4,13-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,19,31,35,8,10,32,34,7,11,20,18,22,26,4,23,25,9,30,33,6,13,12,28,14,15,36,21,17,29,27,16,24,5/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:36cCCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s14;s13;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33ClN2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0163 |
Area: | 800.687 |
Solvation: | -7.00087 |
Coulombic: | -64.5796 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 513.025 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.9 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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