ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6847058

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(cc4OC)OC)C

Chemical ID:

6847058

Name [?]:

N-(2,4-dimethoxyphenyl)-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(cc4OC)OC)C

InChi [?]:

InChI=1/C28H27NO7/c1-16-12-17(2)26-21(13-16)25(31)28(27(36-26)18-6-8-19(32-3)9-7-18)35-15-24(30)29-22-11-10-20(33-4)14-23(22)34-5/h6-14H,15H2,1-5H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,36,20,35,33,14,18,15,17,28,27,3,7,30,22,2,4,13,16,29,6,26,31,23,8,5,11,10,25,24,9,19,34,32,21,12/E:(6,7)(8,9)/rA:36nCCCCCCCCOCCOCCCCCCOCOCCONCCCCCCOCOCC/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;s31;s32;s29;s34;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇NO₇
All Atoms:	63
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6877
Area:	734.51
Solvation:	-7.6751
Coulombic:	-68.5999

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.517
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.02
LogP (Chemaxon):	4.62

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