ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6017032

CCOCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccco2)C(=O)c3ccc(cc3)F

Chemical ID:

6017032

Name [?]:

N-(3-ethoxypropyl)-4-fluoro-N-[[(4-fluorophenyl)methyl-(2-furylmethyl)carbamoyl]methyl]benzamide

SMILES [?]:

CCOCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccco2)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C26H28F2N2O4/c1-2-33-15-4-14-29(26(32)21-8-12-23(28)13-9-21)19-25(31)30(18-24-5-3-16-34-24)17-20-6-10-22(27)11-7-20/h3,5-13,16H,2,4,14-15,17-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,23,5,22,14,18,29,33,15,17,30,32,6,4,24,12,20,8,13,28,16,31,21,9,26,19,34,7,11,10,27,3,25/E:(6,7)(8,9)(10,11)(12,13)/rA:34nCCOCCCNCCONCCCCCCCFCCCCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;d21;s22;d23;s21s24;s7;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈F₂N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.67047
Area:	685.381
Solvation:	-7.46405
Coulombic:	-56.5835

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	470.508
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.91
LogP (Chemaxon):	3.37

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