ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate

C14H17FN2O3 — CID 156757186

IUPACethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3/c1-4-20-14(19)12(9-17(2)3)13(18)16-11-7-5-10(15)6-8-11/h5-9H,4H2,1-3H3,(H,16,18)/b12-9+
InChIKeyZXHBXSNGVAKSEA-FMIVXFBMSA-N
MW280.30 g/mol
LogP1.77
Rot. Bonds5

About ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate

ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate (PubChem CID 156757186) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
PubChem CID156757186
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Nameethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3/c1-4-20-14(19)12(9-17(2)3)13(18)16-11-7-5-10(15)6-8-11/h5-9H,4H2,1-3H3,(H,16,18)/b12-9+
InChIKeyZXHBXSNGVAKSEA-FMIVXFBMSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
CID 156543047
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl N-amino-N-[(4-fluorophenyl)carbamoyl]carbamate
CID 91621124
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate
CID 10088244
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 30405268

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate (CID 156757186) is ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate is CCOC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate?
The InChIKey is ZXHBXSNGVAKSEA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-4-20-14(19)12(9-17(2)3)13(18)16-11-7-5-10(15)6-8-11/h5-9H,4H2,1-3H3,(H,16,18)/b12-9+.
What are the key properties of ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate?
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate has a molecular weight of 280.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate is sourced from PubChem (CID 156757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).