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Chemical ID: 4184276

Chemical ID:

4184276

Name [?]:

1-methoxy-4-[3-(4-nitrophenoxy)propoxy]benzene

SMILES [?]:

COc1ccc(cc1)OCCCOc2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H17NO5/c1-20-14-7-9-16(10-8-14)22-12-2-11-21-15-5-3-13(4-6-15)17(18)19/h3-10H,2,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,11,16,18,15,19,4,8,5,7,12,10,17,3,14,6,20,21,22,2,13,9/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:17.5/rA:22nCOCCCCCCOCCCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	2.67378
Area:	529.472
Solvation:	-10.563
Coulombic:	-33.0268

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.31
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.71
LogP (Chemaxon):	3.16

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value