1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene

C18H17ClO — CID 46854286

IUPAC1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
SMILESCOc1ccc(C(C)(C)C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO/c1-18(2,15-6-10-17(20-3)11-7-15)13-12-14-4-8-16(19)9-5-14/h4-11H,1-3H3
InChIKeyOKYKTMIMKGWWBK-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.68
Rot. Bonds2

About 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene

1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene (PubChem CID 46854286) has the molecular formula C18H17ClO and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
PubChem CID46854286
Molecular FormulaC18H17ClO
Molecular Weight284.79 g/mol
Exact Mass284.10
IUPAC Name1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
SMILESCOc1ccc(C(C)(C)C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO/c1-18(2,15-6-10-17(20-3)11-7-15)13-12-14-4-8-16(19)9-5-14/h4-11H,1-3H3
InChIKeyOKYKTMIMKGWWBK-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.68
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-methoxy-4-(2-methylpent-3-yn-2-yl)benzene
CID 19066508
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
CID 67737839
1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
CID 178069248
2-(4-chloroanilino)-2-(4-methoxyphenyl)propan-1-ol
CID 61048116
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596
1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
CID 168868127
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 175254139
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
CID 102405659

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene?
The IUPAC name of 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene (CID 46854286) is 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene?
The canonical SMILES for 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene is COc1ccc(C(C)(C)C#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene?
The InChIKey is OKYKTMIMKGWWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO/c1-18(2,15-6-10-17(20-3)11-7-15)13-12-14-4-8-16(19)9-5-14/h4-11H,1-3H3.
What are the key properties of 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene?
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene has a molecular weight of 284.79 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene is sourced from PubChem (CID 46854286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).