(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C17H14ClF2NO7 — CID 46676029

IUPAC(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF2NO7/c1-25-13-4-3-10(18)5-9(13)8-27-16(22)11-6-14(26-2)15(28-17(19)20)7-12(11)21(23)24/h3-7,17H,8H2,1-2H3
InChIKeyWXFRYBVNVYNQLA-UHFFFAOYSA-N
MW417.75 g/mol
LogP4.22
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 46676029) has the molecular formula C17H14ClF2NO7 and a molecular weight of 417.75 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID46676029
Molecular FormulaC17H14ClF2NO7
Molecular Weight417.75 g/mol
Exact Mass417.04
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF2NO7/c1-25-13-4-3-10(18)5-9(13)8-27-16(22)11-6-14(26-2)15(28-17(19)20)7-12(11)21(23)24/h3-7,17H,8H2,1-2H3
InChIKeyWXFRYBVNVYNQLA-UHFFFAOYSA-N
XLogP4.22
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 54.22
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

(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 46547937
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
CID 55999576

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 46676029) is (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1ccc(Cl)cc1COC(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is WXFRYBVNVYNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO7/c1-25-13-4-3-10(18)5-9(13)8-27-16(22)11-6-14(26-2)15(28-17(19)20)7-12(11)21(23)24/h3-7,17H,8H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 417.75 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46676029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).