Chemical ID: 6877345

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2ccc(cc2)C(=O)OC
Chemical ID:
6877345
Name [?]:
methyl 4-[3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C21H23NO5/c1-14(2)27-18-11-5-15(13-19(18)25-3)6-12-20(23)22-17-9-7-16(8-10-17)21(24)26-4/h5-14H,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,12,27,7,13,20,22,19,23,6,14,9,2,8,21,18,5,10,15,24,17,16,25,11,26,4/E:(1,2)(7,8)(9,10)/rA:27nCCCOCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23NO5
All Atoms:50
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.73917
Area:602.702
Solvation:-6.32839
Coulombic:-55.31
Bond Count [?]
All:28
Single:19
Double:9
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:369.411
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.65
LogP (Chemaxon):3.49

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