[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C20H18F2N2O8 — CID 55459245

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCOc1cc(COC(=O)CCCn2c(=O)oc3ccccc32)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H18F2N2O8/c1-29-16-9-12(14(24(27)28)10-17(16)31-19(21)22)11-30-18(25)7-4-8-23-13-5-2-3-6-15(13)32-20(23)26/h2-3,5-6,9-10,19H,4,7-8,11H2,1H3
InChIKeyVLJSRDRRUWOBFW-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.64
Rot. Bonds10

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55459245) has the molecular formula C20H18F2N2O8 and a molecular weight of 452.37 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55459245
Molecular FormulaC20H18F2N2O8
Molecular Weight452.37 g/mol
Exact Mass452.10
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCOc1cc(COC(=O)CCCn2c(=O)oc3ccccc32)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H18F2N2O8/c1-29-16-9-12(14(24(27)28)10-17(16)31-19(21)22)11-30-18(25)7-4-8-23-13-5-2-3-6-15(13)32-20(23)26/h2-3,5-6,9-10,19H,4,7-8,11H2,1H3
InChIKeyVLJSRDRRUWOBFW-UHFFFAOYSA-N
XLogP3.64
TPSA123.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
CID 55458548
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 43051005
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 32755093
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17476378
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 7791072
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403446
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55460305

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55459245) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is COc1cc(COC(=O)CCCn2c(=O)oc3ccccc32)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is VLJSRDRRUWOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O8/c1-29-16-9-12(14(24(27)28)10-17(16)31-19(21)22)11-30-18(25)7-4-8-23-13-5-2-3-6-15(13)32-20(23)26/h2-3,5-6,9-10,19H,4,7-8,11H2,1H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 452.37 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55459245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).