2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C18H17F2NO7 — CID 37228548

IUPAC2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCCOc2ccccc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17F2NO7/c1-11-5-3-4-6-14(11)26-7-8-27-17(22)12-9-15(25-2)16(28-18(19)20)10-13(12)21(23)24/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyRRQTZLVYIREENB-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.75
Rot. Bonds9

About 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 37228548) has the molecular formula C18H17F2NO7 and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID37228548
Molecular FormulaC18H17F2NO7
Molecular Weight397.33 g/mol
Exact Mass397.10
IUPAC Name2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCCOc2ccccc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17F2NO7/c1-11-5-3-4-6-14(11)26-7-8-27-17(22)12-9-15(25-2)16(28-18(19)20)10-13(12)21(23)24/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyRRQTZLVYIREENB-UHFFFAOYSA-N
XLogP3.75
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
CID 71849874
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55673054
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675901
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 37228548) is 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCCOc2ccccc2C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is RRQTZLVYIREENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO7/c1-11-5-3-4-6-14(11)26-7-8-27-17(22)12-9-15(25-2)16(28-18(19)20)10-13(12)21(23)24/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 397.33 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 37228548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).