ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6847432

CCOc1ccc(cc1)NC(=O)COc2c(=O)c3c(cc(cc3oc2c4ccc(cc4)OC)C)C

Chemical ID:

6847432

Name [?]:

N-(4-ethoxyphenyl)-2-[2-(4-methoxyphenyl)-5,7-dimethyl-4-oxo-chromen-3-yl]oxy-acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)COc2c(=O)c3c(cc(cc3oc2c4ccc(cc4)OC)C)C

InChi [?]:

InChI=1/C28H27NO6/c1-5-33-22-12-8-20(9-13-22)29-24(30)16-34-28-26(31)25-18(3)14-17(2)15-23(25)35-27(28)19-6-10-21(32-4)11-7-19/h6-15H,5,16H2,1-4H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,34,35,33,2,27,31,6,8,28,30,5,9,20,22,13,21,19,26,7,29,4,23,11,18,16,25,15,10,12,17,32,3,14,24/E:(6,7)(8,9)(10,11)(12,13)/rA:35nCCOCCCCCCNCOCOCCOCCCCCCOCCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;s26;d27;s28;d29;d26s30;s29;s32;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇NO₆
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8918
Area:	718.11
Solvation:	-7.06098
Coulombic:	-61.1112

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.517
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.74
LogP (Chemaxon):	5.22

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