Chemical ID: 7022846

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
7022846
Name [?]:
4-(4-chlorobenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN2O4/c1-4-5-6-17-33-21-13-9-18(10-14-21)23-22(24(30)19-7-11-20(27)12-8-19)25(31)26(32)29(23)16-15-28(2)3/h7-14,23,31H,4-6,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,3,4,28,32,9,11,29,31,8,12,20,19,5,10,27,30,7,14,13,25,15,16,33,21,18,26,24,17,6/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31ClN2O4
All Atoms:64
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.2544
Area:752.817
Solvation:-5.56601
Coulombic:-57.1423
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:5.51
LogP (Chemaxon):1.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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