[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate

C18H18F2N2O8 — CID 55458548

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
SMILESCOc1cc(COC(=O)CCCNC(=O)c2ccco2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H18F2N2O8/c1-27-14-8-11(12(22(25)26)9-15(14)30-18(19)20)10-29-16(23)5-2-6-21-17(24)13-4-3-7-28-13/h3-4,7-9,18H,2,5-6,10H2,1H3,(H,21,24)
InChIKeyWIRJAHCMFSRQOX-UHFFFAOYSA-N
MW428.34 g/mol
LogP3.05
Rot. Bonds11

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate (PubChem CID 55458548) has the molecular formula C18H18F2N2O8 and a molecular weight of 428.34 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
PubChem CID55458548
Molecular FormulaC18H18F2N2O8
Molecular Weight428.34 g/mol
Exact Mass428.10
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
SMILESCOc1cc(COC(=O)CCCNC(=O)c2ccco2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H18F2N2O8/c1-27-14-8-11(12(22(25)26)9-15(14)30-18(19)20)10-29-16(23)5-2-6-21-17(24)13-4-3-7-28-13/h3-4,7-9,18H,2,5-6,10H2,1H3,(H,21,24)
InChIKeyWIRJAHCMFSRQOX-UHFFFAOYSA-N
XLogP3.05
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
(2-methoxy-5-methylphenyl)methyl 3-(furan-2-carbonylamino)propanoate
CID 7629639
(2,4-dichlorophenyl)methyl 4-(furan-2-carbonylamino)butanoate
CID 55369171
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55473263
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate (CID 55458548) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate is COc1cc(COC(=O)CCCNC(=O)c2ccco2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate?
The InChIKey is WIRJAHCMFSRQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O8/c1-27-14-8-11(12(22(25)26)9-15(14)30-18(19)20)10-29-16(23)5-2-6-21-17(24)13-4-3-7-28-13/h3-4,7-9,18H,2,5-6,10H2,1H3,(H,21,24).
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate has a molecular weight of 428.34 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate is sourced from PubChem (CID 55458548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).