Chemical ID: 7023571

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
7023571
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O5/c1-5-8-17-36-22-14-11-20(18-23(22)35-4)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-15-30(6-2)7-3/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,13,2,23,25,3,31,35,8,32,34,7,21,20,4,10,30,9,33,6,11,15,14,28,16,17,36,22,19,29,27,18,12,5/E:(2,3)(6,7)(9,10)(12,13)/rA:36cCCCCOCCCCCCOCCCCCONCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s22;s25;s16;s15;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:12.5112
Area:803.477
Solvation:-7.5757
Coulombic:-63.274
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:5.43
LogP (Chemaxon):1.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue