dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate

C14H15F2NO7 — CID 126669101

IUPACdimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2NO7/c1-22-12(18)11(13(19)23-2)10(7-17(20)21)8-3-5-9(6-4-8)24-14(15)16/h3-6,10-11,14H,7H2,1-2H3
InChIKeyHUZXIEDACHNCDX-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.61
Rot. Bonds8

About dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate

dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate (PubChem CID 126669101) has the molecular formula C14H15F2NO7 and a molecular weight of 347.27 g/mol. Its IUPAC name is dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
PubChem CID126669101
Molecular FormulaC14H15F2NO7
Molecular Weight347.27 g/mol
Exact Mass347.08
IUPAC Namedimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2NO7/c1-22-12(18)11(13(19)23-2)10(7-17(20)21)8-3-5-9(6-4-8)24-14(15)16/h3-6,10-11,14H,7H2,1-2H3
InChIKeyHUZXIEDACHNCDX-UHFFFAOYSA-N
XLogP1.61
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
1-(difluoromethoxy)-4-(2-nitroethyl)benzene;dimethyl propanedioate
CID 144851527
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate (CID 126669101) is dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate?
The InChIKey is HUZXIEDACHNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO7/c1-22-12(18)11(13(19)23-2)10(7-17(20)21)8-3-5-9(6-4-8)24-14(15)16/h3-6,10-11,14H,7H2,1-2H3.
What are the key properties of dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate?
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate has a molecular weight of 347.27 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate is sourced from PubChem (CID 126669101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).