ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate

C12H9ClFNO4 — CID 170471924

IUPACethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClFNO4/c1-2-19-12(16)5-3-4-8-6-10(14)11(15(17)18)7-9(8)13/h6-7H,2,5H2,1H3
InChIKeyGZFJWLZOXKDFAF-UHFFFAOYSA-N
MW285.66 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate

ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate (PubChem CID 170471924) has the molecular formula C12H9ClFNO4 and a molecular weight of 285.66 g/mol. Its IUPAC name is ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
PubChem CID170471924
Molecular FormulaC12H9ClFNO4
Molecular Weight285.66 g/mol
Exact Mass285.02
IUPAC Nameethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClFNO4/c1-2-19-12(16)5-3-4-8-6-10(14)11(15(17)18)7-9(8)13/h6-7H,2,5H2,1H3
InChIKeyGZFJWLZOXKDFAF-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate (CID 170471924) is ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate?
The InChIKey is GZFJWLZOXKDFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4/c1-2-19-12(16)5-3-4-8-6-10(14)11(15(17)18)7-9(8)13/h6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate?
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate has a molecular weight of 285.66 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170471924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).