tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate

C14H14FNO5 — CID 175270474

IUPACtert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FNO5/c1-8(13(18)21-14(2,3)4)12(17)9-5-6-10(15)11(7-9)16(19)20/h5-7H,1H2,2-4H3
InChIKeyNAQUMWLUFUNOHI-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate

tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate (PubChem CID 175270474) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
PubChem CID175270474
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Nametert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FNO5/c1-8(13(18)21-14(2,3)4)12(17)9-5-6-10(15)11(7-9)16(19)20/h5-7H,1H2,2-4H3
InChIKeyNAQUMWLUFUNOHI-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

methyl 4-fluoro-3-nitrobenzoate
CID 5219721
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate
CID 175126795
[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
CID 10646275
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate (CID 175270474) is tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate?
The InChIKey is NAQUMWLUFUNOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO5/c1-8(13(18)21-14(2,3)4)12(17)9-5-6-10(15)11(7-9)16(19)20/h5-7H,1H2,2-4H3.
What are the key properties of tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate?
tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate has a molecular weight of 295.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate is sourced from PubChem (CID 175270474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).