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Chemical ID: 4370872

Chemical ID:

4370872

Name [?]:

1-ethoxy-4-[3-(2-nitrophenoxy)propoxy]benzene

SMILES [?]:

CCOc1ccc(cc1)OCCCOc2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C17H19NO5/c1-2-21-14-8-10-15(11-9-14)22-12-5-13-23-17-7-4-3-6-16(17)18(19)20/h3-4,6-11H,2,5,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,18,17,12,19,16,5,9,6,8,11,13,4,7,20,15,21,22,23,3,10,14/E:(8,9)(10,11)(19,20)/CRV:18.5/rA:23nCCOCCCCCCOCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	1.78046
Area:	547.76
Solvation:	-11.9135
Coulombic:	-32.9226

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.336
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.13
LogP (Chemaxon):	3.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value