ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4162004

CCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2)C(=O)Nc3cc(ccc3Cl)Cl

Chemical ID:

4162004

Name [?]:

ethyl 4-[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2)C(=O)Nc3cc(ccc3Cl)Cl

InChi [?]:

InChI=1/C24H20Cl2N2O5/c1-2-32-24(31)16-3-8-18(9-4-16)27-22(29)14-33-19-10-5-15(6-11-19)23(30)28-21-13-17(25)7-12-20(21)26/h3-13H,2,14H2,1H3,(H,27,29)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,7,11,19,21,29,8,10,18,22,30,27,15,20,6,28,9,17,31,26,13,23,4,33,32,12,25,14,24,5,3,16/E:(3,4)(5,6)(8,9)(10,11)/rA:33nCCOCOCCCCCCNCOCOCCCCCCCONCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀Cl₂N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9504
Area:	748.289
Solvation:	-5.75682
Coulombic:	-70.4961

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.331
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.25
LogP (Chemaxon):	4.21

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