ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate

C16H20FNO4 — CID 122524951

IUPACethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate
SMILESC=C(CN(CF)c1ccc(C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C16H20FNO4/c1-4-21-15(19)12(3)10-18(11-17)14-8-6-13(7-9-14)16(20)22-5-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeySVQQUTYVJLBVQN-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.72
Rot. Bonds8

About ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate

ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate (PubChem CID 122524951) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate
PubChem CID122524951
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nameethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate
SMILESC=C(CN(CF)c1ccc(C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C16H20FNO4/c1-4-21-15(19)12(3)10-18(11-17)14-8-6-13(7-9-14)16(20)22-5-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeySVQQUTYVJLBVQN-UHFFFAOYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-fluoroprop-2-enoyl)benzoate
CID 11253028
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
CID 107736751
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
CID 113178795
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate?
The IUPAC name of ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate (CID 122524951) is ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate is C=C(CN(CF)c1ccc(C(=O)OCC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate?
The InChIKey is SVQQUTYVJLBVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-4-21-15(19)12(3)10-18(11-17)14-8-6-13(7-9-14)16(20)22-5-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate?
ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate has a molecular weight of 309.34 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-ethoxycarbonylprop-2-enyl(fluoromethyl)amino]benzoate is sourced from PubChem (CID 122524951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).