2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane

C25H44BrNO6 — CID 143349449

IUPAC2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane
SMILESBrc1ccc(CCCCCOC2CCCCO2)cc1.COC(C)(C)C.COCOCNC=O
InChIInChI=1S/C16H23BrO2.C5H12O.C4H9NO3/c17-15-10-8-14(9-11-15)6-2-1-4-12-18-16-7-3-5-13-19-16;1-5(2,3)6-4;1-7-4-8-3-5-2-6/h8-11,16H,1-7,12-13H2;1-4H3;2H,3-4H2,1H3,(H,5,6)
InChIKeyJSHDHGAZFHVZGL-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.45
Rot. Bonds12

About 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane

2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane (PubChem CID 143349449) has the molecular formula C25H44BrNO6 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane
PubChem CID143349449
Molecular FormulaC25H44BrNO6
Molecular Weight534.53 g/mol
Exact Mass533.24
IUPAC Name2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane
SMILESBrc1ccc(CCCCCOC2CCCCO2)cc1.COC(C)(C)C.COCOCNC=O
InChIInChI=1S/C16H23BrO2.C5H12O.C4H9NO3/c17-15-10-8-14(9-11-15)6-2-1-4-12-18-16-7-3-5-13-19-16;1-5(2,3)6-4;1-7-4-8-3-5-2-6/h8-11,16H,1-7,12-13H2;1-4H3;2H,3-4H2,1H3,(H,5,6)
InChIKeyJSHDHGAZFHVZGL-UHFFFAOYSA-N
XLogP5.45
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
CID 86333516
tert-butyl-dimethyl-[4-[3-(oxan-2-yloxy)propyl]phenoxy]silane
CID 11473578
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-[2-(4-bromophenyl)ethoxy]oxane;[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)silane
CID 159295209
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[11-(2-bromothiophen-3-yl)undecoxy]oxane
CID 15538798
4-(2-aminoethyl)-N-[3-(oxan-2-yloxy)propyl]aniline
CID 147793748

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane?
The IUPAC name of 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane (CID 143349449) is 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane.
What is the SMILES notation for 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane?
The canonical SMILES for 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane is Brc1ccc(CCCCCOC2CCCCO2)cc1.COC(C)(C)C.COCOCNC=O.
What is the InChIKey of 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane?
The InChIKey is JSHDHGAZFHVZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2.C5H12O.C4H9NO3/c17-15-10-8-14(9-11-15)6-2-1-4-12-18-16-7-3-5-13-19-16;1-5(2,3)6-4;1-7-4-8-3-5-2-6/h8-11,16H,1-7,12-13H2;1-4H3;2H,3-4H2,1H3,(H,5,6).
What are the key properties of 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane?
2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane has a molecular weight of 534.53 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 143349449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).