4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane

C28H45FO3 — CID 143156909

IUPAC4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane
SMILESC.CC.CCCCCc1ccc(OCc2ccccc2C(CCCOC)COC)cc1F
InChIInChI=1S/C25H35FO3.C2H6.CH4/c1-4-5-6-10-20-14-15-23(17-25(20)26)29-19-22-11-7-8-13-24(22)21(18-28-3)12-9-16-27-2;1-2;/h7-8,11,13-15,17,21H,4-6,9-10,12,16,18-19H2,1-3H3;1-2H3;1H4
InChIKeyNXRVMOKAUPTQQU-UHFFFAOYSA-N
MW448.66 g/mol
LogP7.96
Rot. Bonds14

About 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane

4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane (PubChem CID 143156909) has the molecular formula C28H45FO3 and a molecular weight of 448.66 g/mol. Its IUPAC name is 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane.

Molecular Properties

Compound Name4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane
PubChem CID143156909
Molecular FormulaC28H45FO3
Molecular Weight448.66 g/mol
Exact Mass448.34
IUPAC Name4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane
SMILESC.CC.CCCCCc1ccc(OCc2ccccc2C(CCCOC)COC)cc1F
InChIInChI=1S/C25H35FO3.C2H6.CH4/c1-4-5-6-10-20-14-15-23(17-25(20)26)29-19-22-11-7-8-13-24(22)21(18-28-3)12-9-16-27-2;1-2;/h7-8,11,13-15,17,21H,4-6,9-10,12,16,18-19H2,1-3H3;1-2H3;1H4
InChIKeyNXRVMOKAUPTQQU-UHFFFAOYSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(methoxymethoxy)-1-pentylbenzene
CID 58719021
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 145411451
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
5-ethoxy-2-hexylphenol
CID 3021981
1-fluoro-2-heptylbenzene
CID 20721019
1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)
CID 143283138
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
2-(2-fluorophenyl)-5-methoxy-N-propylpentan-1-amine
CID 79439292
2,4-difluoro-1-pentylbenzene
CID 20770613

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane?
The IUPAC name of 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane (CID 143156909) is 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane.
What is the SMILES notation for 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane?
The canonical SMILES for 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane is C.CC.CCCCCc1ccc(OCc2ccccc2C(CCCOC)COC)cc1F.
What is the InChIKey of 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane?
The InChIKey is NXRVMOKAUPTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO3.C2H6.CH4/c1-4-5-6-10-20-14-15-23(17-25(20)26)29-19-22-11-7-8-13-24(22)21(18-28-3)12-9-16-27-2;1-2;/h7-8,11,13-15,17,21H,4-6,9-10,12,16,18-19H2,1-3H3;1-2H3;1H4.
What are the key properties of 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane?
4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane has a molecular weight of 448.66 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,5-dimethoxypentan-2-yl)phenyl]methoxy]-2-fluoro-1-pentylbenzene;ethane;methane is sourced from PubChem (CID 143156909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).