ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6847051

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccccc4)C

Chemical ID:

6847051

Name [?]:

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

SMILES [?]:

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccccc4)C

InChi [?]:

InChI=1/C26H23NO5/c1-16-13-17(2)24-21(14-16)23(29)26(25(32-24)18-9-11-20(30-3)12-10-18)31-15-22(28)27-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,32,20,29,28,30,27,31,14,18,15,17,3,7,22,2,4,13,26,16,6,23,8,5,11,10,25,24,9,19,21,12/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCCCCCCCCOCCOCCCCCCOCOCCONCCCCCCC/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃NO₅
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6293
Area:	661.96
Solvation:	-5.91972
Coulombic:	-54.6781

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.465
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.19
LogP (Chemaxon):	5.13

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