methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate

C17H14FNO3 — CID 26240448

IUPACmethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2F)c1
InChIInChI=1S/C17H14FNO3/c1-22-17(21)13-6-4-7-14(11-13)19-16(20)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H,19,20)/b10-9+
InChIKeyMDYYDODEEWLNHK-MDZDMXLPSA-N
MW299.30 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 26240448) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
PubChem CID26240448
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Namemethyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2F)c1
InChIInChI=1S/C17H14FNO3/c1-22-17(21)13-6-4-7-14(11-13)19-16(20)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H,19,20)/b10-9+
InChIKeyMDYYDODEEWLNHK-MDZDMXLPSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-N-(3-bromophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8713833
(E)-3-(2-fluorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 8761062
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
(E)-3-(2-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933370
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
(E)-3-(2-fluorophenyl)-N-naphthalen-2-ylprop-2-enamide
CID 8762219
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate
CID 74890557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate (CID 26240448) is methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2ccccc2F)c1.
What is the InChIKey of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is MDYYDODEEWLNHK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-22-17(21)13-6-4-7-14(11-13)19-16(20)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H,19,20)/b10-9+.
What are the key properties of methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 299.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 26240448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).