1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene

C14H17ClO — CID 83937512

IUPAC1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
SMILESCC#CCC(C)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C14H17ClO/c1-5-6-7-10(2)12-9-13(15)11(3)8-14(12)16-4/h8-10H,7H2,1-4H3
InChIKeyXBXKJWMJSWIJLM-UHFFFAOYSA-N
MW236.74 g/mol
LogP4.17
Rot. Bonds3

About 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene

1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene (PubChem CID 83937512) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
PubChem CID83937512
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
SMILESCC#CCC(C)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C14H17ClO/c1-5-6-7-10(2)12-9-13(15)11(3)8-14(12)16-4/h8-10H,7H2,1-4H3
InChIKeyXBXKJWMJSWIJLM-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
CID 83928523
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933090
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 130747269
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene?
The IUPAC name of 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene (CID 83937512) is 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene is CC#CCC(C)c1cc(Cl)c(C)cc1OC.
What is the InChIKey of 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene?
The InChIKey is XBXKJWMJSWIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-5-6-7-10(2)12-9-13(15)11(3)8-14(12)16-4/h8-10H,7H2,1-4H3.
What are the key properties of 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene?
1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene has a molecular weight of 236.74 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene is sourced from PubChem (CID 83937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).