1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene

C19H19ClO — CID 63418343

IUPAC1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
SMILESCCc1ccc(COc2ccccc2C#CCCCl)cc1
InChIInChI=1S/C19H19ClO/c1-2-16-10-12-17(13-11-16)15-21-19-9-4-3-7-18(19)8-5-6-14-20/h3-4,7,9-13H,2,6,14-15H2,1H3
InChIKeyNXMURGBTHKASDP-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.81
Rot. Bonds5

About 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene

1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene (PubChem CID 63418343) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
PubChem CID63418343
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
SMILESCCc1ccc(COc2ccccc2C#CCCCl)cc1
InChIInChI=1S/C19H19ClO/c1-2-16-10-12-17(13-11-16)15-21-19-9-4-3-7-18(19)8-5-6-14-20/h3-4,7,9-13H,2,6,14-15H2,1H3
InChIKeyNXMURGBTHKASDP-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene (CID 63418343) is 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene is CCc1ccc(COc2ccccc2C#CCCCl)cc1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene?
The InChIKey is NXMURGBTHKASDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-2-16-10-12-17(13-11-16)15-21-19-9-4-3-7-18(19)8-5-6-14-20/h3-4,7,9-13H,2,6,14-15H2,1H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene?
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene has a molecular weight of 298.81 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene is sourced from PubChem (CID 63418343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).