2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene

C18H17ClO — CID 60801493

IUPAC2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
SMILESCc1ccc(OCCc2ccccc2)c(C#CCCl)c1
InChIInChI=1S/C18H17ClO/c1-15-9-10-18(17(14-15)8-5-12-19)20-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,11-13H2,1H3
InChIKeyRFCPFMNTLQIXHZ-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.21
Rot. Bonds4

About 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene

2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene (PubChem CID 60801493) has the molecular formula C18H17ClO and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
PubChem CID60801493
Molecular FormulaC18H17ClO
Molecular Weight284.79 g/mol
Exact Mass284.10
IUPAC Name2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
SMILESCc1ccc(OCCc2ccccc2)c(C#CCCl)c1
InChIInChI=1S/C18H17ClO/c1-15-9-10-18(17(14-15)8-5-12-19)20-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,11-13H2,1H3
InChIKeyRFCPFMNTLQIXHZ-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.21
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-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899383
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
4-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]pyridine
CID 60891129
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
CID 60873086

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene (CID 60801493) is 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene is Cc1ccc(OCCc2ccccc2)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene?
The InChIKey is RFCPFMNTLQIXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO/c1-15-9-10-18(17(14-15)8-5-12-19)20-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,11-13H2,1H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene?
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene has a molecular weight of 284.79 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene is sourced from PubChem (CID 60801493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).