methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate

C13H14FNO6 — CID 156640196

IUPACmethyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(/C=C\CC(O)OC)cc1F
InChIInChI=1S/C13H14FNO6/c1-20-12(16)5-3-4-8-6-10(14)9(13(17)21-2)7-11(8)15(18)19/h3-4,6-7,12,16H,5H2,1-2H3/b4-3-
InChIKeyONELEFTWNUAFGP-ARJAWSKDSA-N
MW299.25 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate

methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate (PubChem CID 156640196) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
PubChem CID156640196
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(/C=C\CC(O)OC)cc1F
InChIInChI=1S/C13H14FNO6/c1-20-12(16)5-3-4-8-6-10(14)9(13(17)21-2)7-11(8)15(18)19/h3-4,6-7,12,16H,5H2,1-2H3/b4-3-
InChIKeyONELEFTWNUAFGP-ARJAWSKDSA-N
XLogP1.89
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
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methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
methyl 2-cyano-4-fluoro-5-nitrobenzoate
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methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate (CID 156640196) is methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(/C=C\CC(O)OC)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate?
The InChIKey is ONELEFTWNUAFGP-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-20-12(16)5-3-4-8-6-10(14)9(13(17)21-2)7-11(8)15(18)19/h3-4,6-7,12,16H,5H2,1-2H3/b4-3-.
What are the key properties of methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate?
methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate has a molecular weight of 299.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate is sourced from PubChem (CID 156640196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).