Chemical ID: 7289828

COc1cc(cc(c1OC)OC)CCC(=O)Nc2ccc(c(c2)Cl)C#N
Chemical ID:
7289828
Name [?]:
N-(3-chloro-4-cyano-phenyl)-3-(3,4,5-trimethoxyphenyl)-propanamide
SMILES [?]:
COc1cc(cc(c1OC)OC)CCC(=O)Nc2ccc(c(c2)Cl)C#N
InChi [?]:
InChI=1/C19H19ClN2O4/c1-24-16-8-12(9-17(25-2)19(16)26-3)4-7-18(23)22-14-6-5-13(11-21)15(20)10-14/h5-6,8-10H,4,7H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,13,20,19,14,4,6,23,25,5,21,18,22,3,7,15,8,24,26,17,16,2,11,9/E:(1,2)(8,9)(16,17)(24,25)/rA:26nCOCCCCCCOCOCCCCONCCCCCCClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s21;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19ClN2O4
All Atoms:45
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.85275
Area:609.475
Solvation:-7.38412
Coulombic:-44.3163
Bond Count [?]
All:27
Single:19
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:374.818
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.66
LogP (Chemaxon):3.19

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