Chemical ID: 7035295

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
7035295
Name [?]:
4-(4-chlorobenzoyl)-1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O5/c1-5-7-8-17-36-22-14-11-20(18-23(22)35-6-2)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-15-30(3)4/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,25,26,2,14,3,4,31,35,9,32,34,8,23,22,5,11,30,10,33,7,12,17,16,28,18,19,36,24,21,29,27,20,13,6/E:(3,4)(9,10)(12,13)/rA:36cCCCCCOCCCCCCOCCCCCCONCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s24;s18;s17;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35ClN2O5
All Atoms:71
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.8673
Area:815.126
Solvation:-7.5109
Coulombic:-63.5478
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:515.041
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.58
LogP (Chemaxon):1.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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