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Chemical ID: 7035021
Chemical ID:
7035021
Name [?]:
4-(4-chlorobenzoyl)-1-(3-diethylaminopropyl)-5-(3-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCC
InChi [?]:
InChI=1/C26H31ClN2O4/c1-4-28(5-2)15-8-16-29-23(19-9-7-10-21(17-19)33-6-3)22(25(31)26(29)32)24(30)18-11-13-20(27)14-12-18/h7,9-14,17,23,31H,4-6,8,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,33,2,4,32,27,7,26,28,19,23,20,22,6,8,30,18,25,21,29,11,10,16,12,13,24,3,9,17,15,14,31/E:(1,2)(4,5)(11,12)(13,14)/rA:33cCCNCCCCCNCCCCOOCOCCCCCCClCCCCCCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;s25;d26;s27;d28;d25s29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31ClN2O4 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3717 |
Area: | 748.637 |
Solvation: | -5.34427 |
Coulombic: | -56.5564 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 470.988 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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