ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4376628

Cc1cccc(c1)OCC(=O)Nc2ccc(c(c2)Cl)NC(=O)COc3cccc(c3)C

Chemical ID:

4376628

Name [?]:

N-[3-chloro-4-[2-(3-methylphenoxy)acetyl]amino-phenyl]-2-(3-methylphenoxy)-acetamide

SMILES [?]:

Cc1cccc(c1)OCC(=O)Nc2ccc(c(c2)Cl)NC(=O)COc3cccc(c3)C

InChi [?]:

InChI=1/C24H23ClN2O4/c1-16-5-3-7-19(11-16)30-14-23(28)26-18-9-10-22(21(25)13-18)27-24(29)15-31-20-8-4-6-17(2)12-20/h3-13H,14-15H2,1-2H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,31,4,27,3,28,5,26,14,15,7,30,18,9,23,2,29,13,6,25,17,16,10,21,19,12,20,11,22,8,24/rA:31nCCCCCCCOCCONCCCCCCClNCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃ClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.49
Area:	700.293
Solvation:	-7.0173
Coulombic:	-56.7255

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.903
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.4
LogP (Chemaxon):	4.51

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