(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide

C21H22FNO2 — CID 24586730

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-14(2)21(16-5-7-18(22)8-6-16)23-20(24)10-4-15-3-9-19-17(13-15)11-12-25-19/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,24)/b10-4+
InChIKeyHNADKBXYIFZVEB-ONNFQVAWSA-N
MW339.41 g/mol
LogP4.29
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide (PubChem CID 24586730) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
PubChem CID24586730
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-14(2)21(16-5-7-18(22)8-6-16)23-20(24)10-4-15-3-9-19-17(13-15)11-12-25-19/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,24)/b10-4+
InChIKeyHNADKBXYIFZVEB-ONNFQVAWSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.29
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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Related Compounds

(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 55611478
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 42939291
(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55581004
(E)-N-[1-(4-ethylphenyl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18285220
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 55663005
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55876430
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide (CID 24586730) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide is CC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide?
The InChIKey is HNADKBXYIFZVEB-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-14(2)21(16-5-7-18(22)8-6-16)23-20(24)10-4-15-3-9-19-17(13-15)11-12-25-19/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,24)/b10-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide has a molecular weight of 339.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 24586730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).