ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6884179

Cc1ccccc1NC(=O)c2ccc(cc2)OCC(=O)Nc3cccc(c3Cl)Cl

Chemical ID:

6884179

Name [?]:

4-[(2,3-dichlorophenyl)carbamoylmethoxy]-N-(o-tolyl)benzamide

SMILES [?]:

Cc1ccccc1NC(=O)c2ccc(cc2)OCC(=O)Nc3cccc(c3Cl)Cl

InChi [?]:

InChI=1/C22H18Cl2N2O3/c1-14-5-2-3-7-18(14)26-22(28)15-9-11-16(12-10-15)29-13-20(27)25-19-8-4-6-17(23)21(19)24/h2-12H,13H2,1H3,(H,25,27)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,4,5,24,3,25,6,23,12,16,13,15,18,2,11,14,26,7,22,19,27,9,29,28,21,8,20,10,17/E:(9,10)(11,12)/rA:29nCCCCCCCNCOCCCCCCOCCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈Cl₂N₂O₃
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.56
Area:	655.312
Solvation:	-4.82286
Coulombic:	-51.5599

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.295
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.12
LogP (Chemaxon):	4.13

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