[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate

C17H14ClF2NO7 — CID 24557238

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H14ClF2NO7/c1-25-14-6-10(13(21(23)24)7-15(14)28-17(19)20)8-27-16(22)9-26-12-4-2-11(18)3-5-12/h2-7,17H,8-9H2,1H3
InChIKeyNOXJTCWVQNUSIP-UHFFFAOYSA-N
MW417.75 g/mol
LogP3.98
Rot. Bonds9

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate (PubChem CID 24557238) has the molecular formula C17H14ClF2NO7 and a molecular weight of 417.75 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
PubChem CID24557238
Molecular FormulaC17H14ClF2NO7
Molecular Weight417.75 g/mol
Exact Mass417.04
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H14ClF2NO7/c1-25-14-6-10(13(21(23)24)7-15(14)28-17(19)20)8-27-16(22)9-26-12-4-2-11(18)3-5-12/h2-7,17H,8-9H2,1H3
InChIKeyNOXJTCWVQNUSIP-UHFFFAOYSA-N
XLogP3.98
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
CID 55999576
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55459171
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55460305
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
CID 55458548
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55473263
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538742

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate (CID 24557238) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate is COc1cc(COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate?
The InChIKey is NOXJTCWVQNUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO7/c1-25-14-6-10(13(21(23)24)7-15(14)28-17(19)20)8-27-16(22)9-26-12-4-2-11(18)3-5-12/h2-7,17H,8-9H2,1H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate has a molecular weight of 417.75 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 24557238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).