methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate

C21H18F2N2O5 — CID 58641495

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate
SMILESC=C(/C=C(\C)C(=O)NCc1ccc(-c2cccc(F)c2C(=O)OC)cc1F)[N+](=O)[O-]
InChIInChI=1S/C21H18F2N2O5/c1-12(9-13(2)25(28)29)20(26)24-11-15-8-7-14(10-18(15)23)16-5-4-6-17(22)19(16)21(27)30-3/h4-10H,2,11H2,1,3H3,(H,24,26)/b12-9+
InChIKeyOOZPXKGSXMJSGH-FMIVXFBMSA-N
MW416.38 g/mol
LogP3.77
Rot. Bonds7

About methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate (PubChem CID 58641495) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate
PubChem CID58641495
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate
SMILESC=C(/C=C(\C)C(=O)NCc1ccc(-c2cccc(F)c2C(=O)OC)cc1F)[N+](=O)[O-]
InChIInChI=1S/C21H18F2N2O5/c1-12(9-13(2)25(28)29)20(26)24-11-15-8-7-14(10-18(15)23)16-5-4-6-17(22)19(16)21(27)30-3/h4-10H,2,11H2,1,3H3,(H,24,26)/b12-9+
InChIKeyOOZPXKGSXMJSGH-FMIVXFBMSA-N
XLogP3.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
CID 11532865
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CID 11663602
methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505
methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 11720273
methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
CID 58659509
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CID 11606128
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
1-[2-fluoro-6-(3-methoxyphenyl)phenyl]ethanone
CID 175686725
tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate
CID 121250009
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate (CID 58641495) is methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate is C=C(/C=C(\C)C(=O)NCc1ccc(-c2cccc(F)c2C(=O)OC)cc1F)[N+](=O)[O-].
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate?
The InChIKey is OOZPXKGSXMJSGH-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-12(9-13(2)25(28)29)20(26)24-11-15-8-7-14(10-18(15)23)16-5-4-6-17(22)19(16)21(27)30-3/h4-10H,2,11H2,1,3H3,(H,24,26)/b12-9+.
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate has a molecular weight of 416.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 58641495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).