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Chemical ID: 5238962

COc1ccc(cc1)Cc2cc3c(cc2OCC(=O)N4CCOCC4)OCO3

Chemical ID:

5238962

Name [?]:

2-[6-[(4-methoxyphenyl)methyl]benzo[1,3]dioxol-5-yl]oxy-1-morpholino-ethanone

SMILES [?]:

COc1ccc(cc1)Cc2cc3c(cc2OCC(=O)N4CCOCC4)OCO3

InChi [?]:

InChI=1/C21H23NO6/c1-24-17-4-2-15(3-5-17)10-16-11-19-20(28-14-27-19)12-18(16)26-13-21(23)22-6-8-25-9-7-22/h2-5,11-12H,6-10,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,4,8,21,25,22,24,9,11,14,17,27,6,10,3,15,12,13,18,20,19,2,23,16,28,26/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCOCCCCCCCCCCCCCOCCONCCOCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s13;s26;s12s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃NO₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.7281
Area:	592.771
Solvation:	-8.09119
Coulombic:	-54.3268

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	385.41
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.28
LogP (Chemaxon):	2.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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