[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate

C18H16FNO4 — CID 102164780

IUPAC[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate
SMILESCOC(=O)/C(=C/c1ccccc1F)COC(=O)c1ccccc1N
InChIInChI=1S/C18H16FNO4/c1-23-17(21)13(10-12-6-2-4-8-15(12)19)11-24-18(22)14-7-3-5-9-16(14)20/h2-10H,11,20H2,1H3/b13-10+
InChIKeyZXPLMUUFUGZYLO-JLHYYAGUSA-N
MW329.33 g/mol
LogP2.82
Rot. Bonds5

About [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate

[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate (PubChem CID 102164780) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate
PubChem CID102164780
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate
SMILESCOC(=O)/C(=C/c1ccccc1F)COC(=O)c1ccccc1N
InChIInChI=1S/C18H16FNO4/c1-23-17(21)13(10-12-6-2-4-8-15(12)19)11-24-18(22)14-7-3-5-9-16(14)20/h2-10H,11,20H2,1H3/b13-10+
InChIKeyZXPLMUUFUGZYLO-JLHYYAGUSA-N
XLogP2.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
3-methoxypropyl 2-aminobenzoate
CID 61278385
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
(3-methyl-2-oxohexyl) 2-aminobenzoate
CID 135303937
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
3-methoxypropyl 2-fluorobenzoate
CID 63297243
dodecyl 2-aminobenzoate
CID 5095316
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
CID 11473020
methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate
CID 163765172

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate?
The IUPAC name of [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate (CID 102164780) is [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate.
What is the SMILES notation for [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate?
The canonical SMILES for [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate is COC(=O)/C(=C/c1ccccc1F)COC(=O)c1ccccc1N.
What is the InChIKey of [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate?
The InChIKey is ZXPLMUUFUGZYLO-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-23-17(21)13(10-12-6-2-4-8-15(12)19)11-24-18(22)14-7-3-5-9-16(14)20/h2-10H,11,20H2,1H3/b13-10+.
What are the key properties of [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate?
[(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate has a molecular weight of 329.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2-fluorophenyl)-2-methoxycarbonylprop-2-enyl] 2-aminobenzoate is sourced from PubChem (CID 102164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).