N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

C20H23F2NO2 — CID 167544733

IUPACN-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2c(c1F)CCO2
InChIInChI=1S/C20H23F2NO2/c1-3-17(24)23-16-12-14(19-15(18(16)21)8-11-25-19)5-4-13-6-9-20(2,22)10-7-13/h3-5,12-13H,1,6-11H2,2H3,(H,23,24)/b5-4+
InChIKeyWBYPNOURHBIZNA-SNAWJCMRSA-N
MW347.41 g/mol
LogP4.82
Rot. Bonds4

About N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 167544733) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
PubChem CID167544733
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC NameN-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2c(c1F)CCO2
InChIInChI=1S/C20H23F2NO2/c1-3-17(24)23-16-12-14(19-15(18(16)21)8-11-25-19)5-4-13-6-9-20(2,22)10-7-13/h3-5,12-13H,1,6-11H2,2H3,(H,23,24)/b5-4+
InChIKeyWBYPNOURHBIZNA-SNAWJCMRSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 167544733) is N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is C=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2c(c1F)CCO2.
What is the InChIKey of N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The InChIKey is WBYPNOURHBIZNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23F2NO2/c1-3-17(24)23-16-12-14(19-15(18(16)21)8-11-25-19)5-4-13-6-9-20(2,22)10-7-13/h3-5,12-13H,1,6-11H2,2H3,(H,23,24)/b5-4+.
What are the key properties of N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 347.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 167544733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).