Chemical ID: 7023682

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
7023682
Name [?]:
4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O4/c1-4-7-8-19-35-23-15-11-20(12-16-23)25-24(26(32)21-9-13-22(29)14-10-21)27(33)28(34)31(25)18-17-30(5-2)6-3/h9-16,25,33H,4-8,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,25,2,22,24,3,4,30,34,9,11,31,33,8,12,20,19,5,10,29,32,7,14,13,27,15,16,35,21,18,28,26,17,6/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s21;s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35ClN2O4
All Atoms:70
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:14.521
Area:800.744
Solvation:-5.49764
Coulombic:-57.5154
Bond Count [?]
All:37
Single:28
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:499.041
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.35
LogP (Chemaxon):2.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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