(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate

C21H21NO3 — CID 166224157

IUPAC(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)OC1CCCC1c1cccnc1
InChIInChI=1S/C21H21NO3/c23-21(9-7-15-6-8-19-16(13-15)10-12-24-19)25-20-5-1-4-18(20)17-3-2-11-22-14-17/h2-3,6-9,11,13-14,18,20H,1,4-5,10,12H2/b9-7+
InChIKeyMCFHLUDWKFTLQX-VQHVLOKHSA-N
MW335.40 g/mol
LogP3.91
Rot. Bonds4

About (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate

(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate (PubChem CID 166224157) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
PubChem CID166224157
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)OC1CCCC1c1cccnc1
InChIInChI=1S/C21H21NO3/c23-21(9-7-15-6-8-19-16(13-15)10-12-24-19)25-20-5-1-4-18(20)17-3-2-11-22-14-17/h2-3,6-9,11,13-14,18,20H,1,4-5,10,12H2/b9-7+
InChIKeyMCFHLUDWKFTLQX-VQHVLOKHSA-N
XLogP3.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 60558581
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
2-(2,5-dioxoimidazolidin-1-yl)ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 71897620
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate?
The IUPAC name of (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate (CID 166224157) is (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate.
What is the SMILES notation for (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate?
The canonical SMILES for (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)CCO2)OC1CCCC1c1cccnc1.
What is the InChIKey of (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate?
The InChIKey is MCFHLUDWKFTLQX-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H21NO3/c23-21(9-7-15-6-8-19-16(13-15)10-12-24-19)25-20-5-1-4-18(20)17-3-2-11-22-14-17/h2-3,6-9,11,13-14,18,20H,1,4-5,10,12H2/b9-7+.
What are the key properties of (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate?
(2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-3-ylcyclopentyl) (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate is sourced from PubChem (CID 166224157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).