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

C16H13ClFNO2 — CID 86633274

IUPACethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO2/c1-2-21-16(20)14(11-5-7-13(18)8-6-11)10-12-4-3-9-19-15(12)17/h3-10H,2H2,1H3
InChIKeyCNSXAUJUSQSPLK-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.98
Rot. Bonds4

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

ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 86633274) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate
PubChem CID86633274
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO2/c1-2-21-16(20)14(11-5-7-13(18)8-6-11)10-12-4-3-9-19-15(12)17/h3-10H,2H2,1H3
InChIKeyCNSXAUJUSQSPLK-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate
CID 174683975
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 160644590
ethyl 2-(2,3-dihydro-1-benzofuran-4-yl)-3-(4-fluorophenyl)prop-2-enoate
CID 57058386
ethyl 3-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47393873
ethyl 4-(3-formyl-2-pyridinyl)benzoate
CID 57360940
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate (CID 86633274) is ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(=Cc1cccnc1Cl)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is CNSXAUJUSQSPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-2-21-16(20)14(11-5-7-13(18)8-6-11)10-12-4-3-9-19-15(12)17/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate?
ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 305.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 86633274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).