[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane

C18H23ClO — CID 82922580

IUPAC[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
SMILESCc1ccc(OC2CCCCCC2)c(C#CCCCl)c1
InChIInChI=1S/C18H23ClO/c1-15-11-12-18(16(14-15)8-6-7-13-19)20-17-9-4-2-3-5-10-17/h11-12,14,17H,2-5,7,9-10,13H2,1H3
InChIKeySBKDSMNPMPWDSY-UHFFFAOYSA-N
MW290.83 g/mol
LogP5.08
Rot. Bonds3

About [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane

[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane (PubChem CID 82922580) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane.

Molecular Properties

Compound Name[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
PubChem CID82922580
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
SMILESCc1ccc(OC2CCCCCC2)c(C#CCCCl)c1
InChIInChI=1S/C18H23ClO/c1-15-11-12-18(16(14-15)8-6-7-13-19)20-17-9-4-2-3-5-10-17/h11-12,14,17H,2-5,7,9-10,13H2,1H3
InChIKeySBKDSMNPMPWDSY-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 55.08
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

2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
CID 64739060
1-(4-chlorobut-1-ynyl)-2-cyclohexyloxybenzene
CID 54923422
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
CID 54914742
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922579
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane?
The IUPAC name of [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane (CID 82922580) is [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane.
What is the SMILES notation for [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane?
The canonical SMILES for [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane is Cc1ccc(OC2CCCCCC2)c(C#CCCCl)c1.
What is the InChIKey of [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane?
The InChIKey is SBKDSMNPMPWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-15-11-12-18(16(14-15)8-6-7-13-19)20-17-9-4-2-3-5-10-17/h11-12,14,17H,2-5,7,9-10,13H2,1H3.
What are the key properties of [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane?
[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane has a molecular weight of 290.83 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane is sourced from PubChem (CID 82922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).