ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate

C16H14ClFN2O2 — CID 174683975

IUPACethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=CNc1ccnc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O2/c1-2-22-16(21)14(11-3-5-12(18)6-4-11)10-20-13-7-8-19-15(17)9-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyMAADLPRNGADDOP-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.89
Rot. Bonds5

About ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate

ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 174683975) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate
PubChem CID174683975
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Nameethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=CNc1ccnc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O2/c1-2-22-16(21)14(11-3-5-12(18)6-4-11)10-20-13-7-8-19-15(17)9-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyMAADLPRNGADDOP-UHFFFAOYSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate (CID 174683975) is ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(=CNc1ccnc(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is MAADLPRNGADDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c1-2-22-16(21)14(11-3-5-12(18)6-4-11)10-20-13-7-8-19-15(17)9-13/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate?
ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 320.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 174683975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).