Chemical ID: 6432010

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
6432010
Name [?]:
5-(4-butoxyphenyl)-4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H33ClN2O4/c1-4-7-18-34-22-14-10-19(11-15-22)24-23(25(31)20-8-12-21(28)13-9-20)26(32)27(33)30(24)17-16-29(5-2)6-3/h8-15,24,32H,4-7,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,24,2,21,23,3,29,33,8,10,30,32,7,11,19,18,4,9,28,31,6,13,12,26,14,15,34,20,17,27,25,16,5/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s20;s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33ClN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:14.0658
Area:776.506
Solvation:-5.34688
Coulombic:-57.3905
Bond Count [?]
All:36
Single:27
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:485.015
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.78
LogP (Chemaxon):1.75

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