ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6847052

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(cc4)F)C

Chemical ID:

6847052

Name [?]:

N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-chromen-3-yl]oxy-acetamide

SMILES [?]:

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(cc4)F)C

InChi [?]:

InChI=1/C26H22FNO5/c1-15-12-16(2)24-21(13-15)23(30)26(25(33-24)17-4-10-20(31-3)11-5-17)32-14-22(29)28-19-8-6-18(27)7-9-19/h4-13H,14H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,33,20,14,18,28,30,27,31,15,17,3,7,22,2,4,13,29,26,16,6,23,8,5,11,10,32,25,24,9,19,21,12/E:(4,5)(6,7)(8,9)(10,11)/rA:33nCCCCCCCCOCCOCCCCCCOCOCCONCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FNO₅
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0465
Area:	669.175
Solvation:	-6.68286
Coulombic:	-57.5559

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.455
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.35
LogP (Chemaxon):	5.27

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