ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5068503

Cc1ccc(c(c1)C)NC(=O)COc2ccc(cc2)OCc3ccccc3

Chemical ID:

5068503

Name [?]:

2-(4-benzyloxyphenoxy)-N-(2,4-dimethylphenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)COc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C23H23NO3/c1-17-8-13-22(18(2)14-17)24-23(25)16-27-21-11-9-20(10-12-21)26-15-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,8,25,24,26,23,27,3,16,18,15,19,4,7,21,12,2,6,22,17,14,5,10,9,11,20,13/E:(4,5)(6,7)(9,10)(11,12)/rA:27nCCCCCCCCNCOCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃NO₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90116
Area:	617.957
Solvation:	-5.54776
Coulombic:	-37.2635

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.434
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.96
LogP (Chemaxon):	4.68

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