1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate

C17H15F2NO5 — CID 60589453

IUPAC1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OC(C)c2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F2NO5/c1-10-9-13(5-8-15(10)20(22)23)16(21)24-11(2)12-3-6-14(7-4-12)25-17(18)19/h3-9,11,17H,1-2H3
InChIKeyHOFSELJPRHKDCJ-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate

1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate (PubChem CID 60589453) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
PubChem CID60589453
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OC(C)c2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F2NO5/c1-10-9-13(5-8-15(10)20(22)23)16(21)24-11(2)12-3-6-14(7-4-12)25-17(18)19/h3-9,11,17H,1-2H3
InChIKeyHOFSELJPRHKDCJ-UHFFFAOYSA-N
XLogP4.42
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate
CID 60589424
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate
CID 164999126
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate (CID 60589453) is 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OC(C)c2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate?
The InChIKey is HOFSELJPRHKDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-10-9-13(5-8-15(10)20(22)23)16(21)24-11(2)12-3-6-14(7-4-12)25-17(18)19/h3-9,11,17H,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate?
1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate has a molecular weight of 351.31 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 60589453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).