5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran

C12H13ClO — CID 130539002

IUPAC5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
SMILESCC(Cl)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13ClO/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h2-5,8-9H,6-7H2,1H3/b3-2+
InChIKeyMWJAYACPFKAFFR-NSCUHMNNSA-N
MW208.69 g/mol
LogP3.26
Rot. Bonds2

About 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran

5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran (PubChem CID 130539002) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
PubChem CID130539002
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
SMILESCC(Cl)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13ClO/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h2-5,8-9H,6-7H2,1H3/b3-2+
InChIKeyMWJAYACPFKAFFR-NSCUHMNNSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
5-(4-chlorobut-1-enyl)-2,3-dihydro-1-benzofuran
CID 170499269
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 79346860
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)prop-2-en-1-one
CID 77104298
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783239
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465576
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)but-3-enoate
CID 170796261

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran (CID 130539002) is 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran is CC(Cl)/C=C/c1ccc2c(c1)CCO2.
What is the InChIKey of 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran?
The InChIKey is MWJAYACPFKAFFR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h2-5,8-9H,6-7H2,1H3/b3-2+.
What are the key properties of 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran?
5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran has a molecular weight of 208.69 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 130539002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).