tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate

C19H18N2O2 — CID 68751052

IUPACtert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C(C#N)=Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H18N2O2/c1-19(2,3)23-18(22)16(13-20)12-14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-12H,1-3H3
InChIKeyCNMFEQUVZFNGHR-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate

tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate (PubChem CID 68751052) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate
PubChem CID68751052
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Nametert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C(C#N)=Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H18N2O2/c1-19(2,3)23-18(22)16(13-20)12-14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-12H,1-3H3
InChIKeyCNMFEQUVZFNGHR-UHFFFAOYSA-N
XLogP4.00
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate (CID 68751052) is tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate is CC(C)(C)OC(=O)C(C#N)=Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate?
The InChIKey is CNMFEQUVZFNGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(2,3)23-18(22)16(13-20)12-14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate?
tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate has a molecular weight of 306.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 68751052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).