ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5160151

COc1ccc(cc1)NC(=O)C2(CCOCC2)c3ccc(c(c3)OC)OC

Chemical ID:

5160151

Name [?]:

4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-tetrahydropyran-4-carboxamide

SMILES [?]:

COc1ccc(cc1)NC(=O)C2(CCOCC2)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C21H25NO5/c1-24-17-7-5-16(6-8-17)22-20(23)21(10-12-27-13-11-21)15-4-9-18(25-2)19(14-15)26-3/h4-9,14H,10-13H2,1-3H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,27,25,19,5,7,4,8,20,13,17,14,16,23,18,6,3,21,22,10,12,9,11,2,26,24,15/E:(5,6)(7,8)(10,11)(12,13)/rA:27nCOCCCCCCNCOCCCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s12;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:	5.89088
Area:	569.244
Solvation:	-8.34023
Coulombic:	-48.9863

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	371.427
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.68
LogP (Chemaxon):	2.73

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