2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate

C17H16ClNO3 — CID 143805324

IUPAC2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(Cc1ccc[nH]c1=O)C(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-12(10-14-5-3-8-19-16(14)20)17(21)22-9-7-13-4-2-6-15(18)11-13/h2-6,8,11H,1,7,9-10H2,(H,19,20)
InChIKeyOAOBUDRVKYFUGV-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate

2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate (PubChem CID 143805324) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate
PubChem CID143805324
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(Cc1ccc[nH]c1=O)C(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-12(10-14-5-3-8-19-16(14)20)17(21)22-9-7-13-4-2-6-15(18)11-13/h2-6,8,11H,1,7,9-10H2,(H,19,20)
InChIKeyOAOBUDRVKYFUGV-UHFFFAOYSA-N
XLogP2.91
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate?
The IUPAC name of 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate (CID 143805324) is 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate is C=C(Cc1ccc[nH]c1=O)C(=O)OCCc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate?
The InChIKey is OAOBUDRVKYFUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-12(10-14-5-3-8-19-16(14)20)17(21)22-9-7-13-4-2-6-15(18)11-13/h2-6,8,11H,1,7,9-10H2,(H,19,20).
What are the key properties of 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate?
2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate has a molecular weight of 317.77 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)ethyl 2-[(2-oxo-1H-pyridin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 143805324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).