2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile

C20H16ClF3N2O2 — CID 71881803

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ncc(C(F)(F)F)cc2Cl)c2c(c1)CC(C)O2
InChIInChI=1S/C20H16ClF3N2O2/c1-3-27-16-6-12-4-11(2)28-19(12)13(7-16)5-14(9-25)18-17(21)8-15(10-26-18)20(22,23)24/h5-8,10-11H,3-4H2,1-2H3
InChIKeyCCPKSJDBDRUYHP-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.54
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile (PubChem CID 71881803) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile
PubChem CID71881803
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ncc(C(F)(F)F)cc2Cl)c2c(c1)CC(C)O2
InChIInChI=1S/C20H16ClF3N2O2/c1-3-27-16-6-12-4-11(2)28-19(12)13(7-16)5-14(9-25)18-17(21)8-15(10-26-18)20(22,23)24/h5-8,10-11H,3-4H2,1-2H3
InChIKeyCCPKSJDBDRUYHP-UHFFFAOYSA-N
XLogP5.54
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile (CID 71881803) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ncc(C(F)(F)F)cc2Cl)c2c(c1)CC(C)O2.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile?
The InChIKey is CCPKSJDBDRUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-3-27-16-6-12-4-11(2)28-19(12)13(7-16)5-14(9-25)18-17(21)8-15(10-26-18)20(22,23)24/h5-8,10-11H,3-4H2,1-2H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile has a molecular weight of 408.81 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile is sourced from PubChem (CID 71881803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).