methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate

C17H16FNO3 — CID 140831551

IUPACmethyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C)c(CC(=O)NF)c1
InChIInChI=1S/C17H16FNO3/c1-11-7-8-12(9-13(11)10-16(20)19-18)14-5-3-4-6-15(14)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFDLGOSCOYUXTQH-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate

methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate (PubChem CID 140831551) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
PubChem CID140831551
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C)c(CC(=O)NF)c1
InChIInChI=1S/C17H16FNO3/c1-11-7-8-12(9-13(11)10-16(20)19-18)14-5-3-4-6-15(14)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFDLGOSCOYUXTQH-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
CID 122443673
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
methyl 2-(3-fluoro-2-methoxy-4-methylphenyl)benzoate
CID 141230077
methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
CID 101362622
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl (E)-2-[[5-(2-fluorophenyl)-2-methylphenyl]methyl]-3-methoxyprop-2-enoate
CID 156812669
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate?
The IUPAC name of methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate (CID 140831551) is methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate.
What is the SMILES notation for methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate?
The canonical SMILES for methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate is COC(=O)c1ccccc1-c1ccc(C)c(CC(=O)NF)c1.
What is the InChIKey of methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate?
The InChIKey is FDLGOSCOYUXTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-7-8-12(9-13(11)10-16(20)19-18)14-5-3-4-6-15(14)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate?
methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate has a molecular weight of 301.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate is sourced from PubChem (CID 140831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).