1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene

C18H23ClO — CID 64774026

IUPAC1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
SMILESCCC1CCC(Oc2cccc(C#CCCCl)c2)CC1
InChIInChI=1S/C18H23ClO/c1-2-15-9-11-17(12-10-15)20-18-8-5-7-16(14-18)6-3-4-13-19/h5,7-8,14-15,17H,2,4,9-13H2,1H3
InChIKeyUPSVURZMSPMMRN-UHFFFAOYSA-N
MW290.83 g/mol
LogP5.01
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene

1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene (PubChem CID 64774026) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
PubChem CID64774026
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
SMILESCCC1CCC(Oc2cccc(C#CCCCl)c2)CC1
InChIInChI=1S/C18H23ClO/c1-2-15-9-11-17(12-10-15)20-18-8-5-7-16(14-18)6-3-4-13-19/h5,7-8,14-15,17H,2,4,9-13H2,1H3
InChIKeyUPSVURZMSPMMRN-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 55.01
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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Related Compounds

3-(3-cyclopropyloxyphenyl)-N-methylprop-2-yn-1-amine
CID 114522393
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CID 65364467
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
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[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
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CID 83134964
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene
CID 81315042
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
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3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene (CID 64774026) is 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene is CCC1CCC(Oc2cccc(C#CCCCl)c2)CC1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene?
The InChIKey is UPSVURZMSPMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-2-15-9-11-17(12-10-15)20-18-8-5-7-16(14-18)6-3-4-13-19/h5,7-8,14-15,17H,2,4,9-13H2,1H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene?
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene has a molecular weight of 290.83 g/mol, XLogP of 5.01, 4 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)-3-(4-ethylcyclohexyl)oxybenzene is sourced from PubChem (CID 64774026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).