methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate

C17H15F2NO5 — CID 164723754

IUPACmethyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(C(F)F)c1
InChIInChI=1S/C17H15F2NO5/c1-24-16(21)9-11-6-7-15(13(8-11)17(18)19)25-10-12-4-2-3-5-14(12)20(22)23/h2-8,17H,9-10H2,1H3
InChIKeyKGKMCIPBPLNWBZ-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.83
Rot. Bonds7

About methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate

methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate (PubChem CID 164723754) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
PubChem CID164723754
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(C(F)F)c1
InChIInChI=1S/C17H15F2NO5/c1-24-16(21)9-11-6-7-15(13(8-11)17(18)19)25-10-12-4-2-3-5-14(12)20(22)23/h2-8,17H,9-10H2,1H3
InChIKeyKGKMCIPBPLNWBZ-UHFFFAOYSA-N
XLogP3.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.83
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

methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667161
methyl 2-(2-nitrophenyl)acetate
CID 520464
(1S)-1-[4-fluoro-2-[(2-nitrophenyl)methoxy]phenyl]ethanol
CID 63366105
(1S)-1-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367868
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
3-fluoro-2-methyl-4-[(2-nitrophenyl)methoxy]phenol
CID 144785084
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate (CID 164723754) is methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(C(F)F)c1.
What is the InChIKey of methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
The InChIKey is KGKMCIPBPLNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-24-16(21)9-11-6-7-15(13(8-11)17(18)19)25-10-12-4-2-3-5-14(12)20(22)23/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate?
methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate has a molecular weight of 351.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 164723754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).