4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane

C18H17ClFNO4 — CID 126720350

IUPAC4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane
SMILESCc1cc(Cl)ccc1C1(Oc2ccc([N+](=O)[O-])cc2F)CCOCC1
InChIInChI=1S/C18H17ClFNO4/c1-12-10-13(19)2-4-15(12)18(6-8-24-9-7-18)25-17-5-3-14(21(22)23)11-16(17)20/h2-5,10-11H,6-9H2,1H3
InChIKeySOAFEIUMUXMNDZ-UHFFFAOYSA-N
MW365.79 g/mol
LogP4.78
Rot. Bonds4

About 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane

4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane (PubChem CID 126720350) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane
PubChem CID126720350
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane
SMILESCc1cc(Cl)ccc1C1(Oc2ccc([N+](=O)[O-])cc2F)CCOCC1
InChIInChI=1S/C18H17ClFNO4/c1-12-10-13(19)2-4-15(12)18(6-8-24-9-7-18)25-17-5-3-14(21(22)23)11-16(17)20/h2-5,10-11H,6-9H2,1H3
InChIKeySOAFEIUMUXMNDZ-UHFFFAOYSA-N
XLogP4.78
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane (CID 126720350) is 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane is Cc1cc(Cl)ccc1C1(Oc2ccc([N+](=O)[O-])cc2F)CCOCC1.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane?
The InChIKey is SOAFEIUMUXMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-12-10-13(19)2-4-15(12)18(6-8-24-9-7-18)25-17-5-3-14(21(22)23)11-16(17)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane?
4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane has a molecular weight of 365.79 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane is sourced from PubChem (CID 126720350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).