ChemDB: Chemical Search
Download
Chemical ID: 6147027
Chemical ID:
6147027
Name [?]:
(4-butylphenyl)carbamoylmethyl 3,4-dimethoxybenzoate
SMILES [?]:
CCCCc1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C21H25NO5/c1-4-5-6-15-7-10-17(11-8-15)22-20(23)14-27-21(24)16-9-12-18(25-2)19(13-16)26-3/h7-13H,4-6,14H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,25,2,3,4,6,10,19,7,9,20,23,14,5,18,8,21,22,12,16,11,13,17,26,24,15/E:(7,8)(10,11)/rA:27nCCCCCCCCCCNCOCOCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35004 |
Area: | 635.974 |
Solvation: | -6.54931 |
Coulombic: | -55.142 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 371.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.83 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|