2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene

C16H19ClOS — CID 81123622

IUPAC2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene
SMILESCCCCc1ccc(C(Cl)c2cc(OC)cs2)cc1
InChIInChI=1S/C16H19ClOS/c1-3-4-5-12-6-8-13(9-7-12)16(17)15-10-14(18-2)11-19-15/h6-11,16H,3-5H2,1-2H3
InChIKeyQPMFAAUEBZCQGA-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.43
Rot. Bonds6

About 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene

2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene (PubChem CID 81123622) has the molecular formula C16H19ClOS and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene.

Molecular Properties

Compound Name2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene
PubChem CID81123622
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene
SMILESCCCCc1ccc(C(Cl)c2cc(OC)cs2)cc1
InChIInChI=1S/C16H19ClOS/c1-3-4-5-12-6-8-13(9-7-12)16(17)15-10-14(18-2)11-19-15/h6-11,16H,3-5H2,1-2H3
InChIKeyQPMFAAUEBZCQGA-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-ethylphenyl)methyl]-4-methoxythiophene
CID 81123181
1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
CID 63431732
2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
CID 63431686
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
1-(4-methoxythiophen-2-yl)pentan-1-ol
CID 115783270
1-(4-methoxythiophen-2-yl)pentan-1-amine
CID 115832999
1-(4-methoxythiophen-2-yl)octan-1-amine
CID 115832439
[(4-methoxythiophen-2-yl)-(3-propylphenyl)methyl]hydrazine
CID 105340625
1-(4-methoxythiophen-2-yl)-N-methylpentan-1-amine
CID 115833083
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815
1-(4-butylphenyl)-2-(4-methoxyphenyl)ethanamine
CID 43093642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene?
The IUPAC name of 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene (CID 81123622) is 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene.
What is the SMILES notation for 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene?
The canonical SMILES for 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene is CCCCc1ccc(C(Cl)c2cc(OC)cs2)cc1.
What is the InChIKey of 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene?
The InChIKey is QPMFAAUEBZCQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c1-3-4-5-12-6-8-13(9-7-12)16(17)15-10-14(18-2)11-19-15/h6-11,16H,3-5H2,1-2H3.
What are the key properties of 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene?
2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene has a molecular weight of 294.85 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene is sourced from PubChem (CID 81123622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).