2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene

C19H25ClO — CID 64739060

IUPAC2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CCC(C)C(C)C2)c(C#CCCCl)c1
InChIInChI=1S/C19H25ClO/c1-14-7-10-19(17(12-14)6-4-5-11-20)21-18-9-8-15(2)16(3)13-18/h7,10,12,15-16,18H,5,8-9,11,13H2,1-3H3
InChIKeyCLDIUQSZDWZURE-UHFFFAOYSA-N
MW304.86 g/mol
LogP5.18
Rot. Bonds3

About 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene

2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene (PubChem CID 64739060) has the molecular formula C19H25ClO and a molecular weight of 304.86 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
PubChem CID64739060
Molecular FormulaC19H25ClO
Molecular Weight304.86 g/mol
Exact Mass304.16
IUPAC Name2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CCC(C)C(C)C2)c(C#CCCCl)c1
InChIInChI=1S/C19H25ClO/c1-14-7-10-19(17(12-14)6-4-5-11-20)21-18-9-8-15(2)16(3)13-18/h7,10,12,15-16,18H,5,8-9,11,13H2,1-3H3
InChIKeyCLDIUQSZDWZURE-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.86
LogP ≤ 55.18
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

trans-1-Butoxy-4-(4-propylcyclohexyl)benzene
CID 583799
1-Ethoxy-4-(4-propylcyclohexyl)benzene
CID 595182
Ethoxychlor
CID 20326
2,2-Bis(4-methoxy-3-methylphenyl)-1,3-dichloropropane
CID 417357
Magreth-19
CID 54592215
Benzene, 1-ethoxy-4-(2,2,2-trichloro-1-(4-methylphenyl)ethyl)-
CID 36712
1-(4-Chlorobutoxy)-2,4-bis(1,1-dimethylpropyl)benzene
CID 113147
Benzene, 1,1'-(2,2-dichloroethylidene)bis(4-ethoxy-
CID 23871
Benzene, 1,1'-(2-chloropropylidene)bis(4-ethoxy-
CID 41820
1,1'-(2-Chloropropane-1,1-diyl)bis(4-methoxybenzene)
CID 108406
Benzene, 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(1,1,3,3-tetramethylbutyl)-
CID 6455213
1-Butoxy-2-(4-butoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
CID 127046164

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene (CID 64739060) is 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene is Cc1ccc(OC2CCC(C)C(C)C2)c(C#CCCCl)c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene?
The InChIKey is CLDIUQSZDWZURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO/c1-14-7-10-19(17(12-14)6-4-5-11-20)21-18-9-8-15(2)16(3)13-18/h7,10,12,15-16,18H,5,8-9,11,13H2,1-3H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene?
2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene has a molecular weight of 304.86 g/mol, XLogP of 5.18, 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)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene is sourced from PubChem (CID 64739060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).