4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene

C13H15ClO2 — CID 65369327

IUPAC4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
SMILESCCOCOc1ccc(C#CCCl)cc1C
InChIInChI=1S/C13H15ClO2/c1-3-15-10-16-13-7-6-12(5-4-8-14)9-11(13)2/h6-7,9H,3,8,10H2,1-2H3
InChIKeyFEVIHXSNLNTYPD-UHFFFAOYSA-N
MW238.71 g/mol
LogP2.96
Rot. Bonds4

About 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene

4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene (PubChem CID 65369327) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
PubChem CID65369327
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
SMILESCCOCOc1ccc(C#CCCl)cc1C
InChIInChI=1S/C13H15ClO2/c1-3-15-10-16-13-7-6-12(5-4-8-14)9-11(13)2/h6-7,9H,3,8,10H2,1-2H3
InChIKeyFEVIHXSNLNTYPD-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
CID 114675452
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
CID 63214890
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
CID 63214720

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene (CID 65369327) is 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene is CCOCOc1ccc(C#CCCl)cc1C.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene?
The InChIKey is FEVIHXSNLNTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-15-10-16-13-7-6-12(5-4-8-14)9-11(13)2/h6-7,9H,3,8,10H2,1-2H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene?
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene has a molecular weight of 238.71 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene is sourced from PubChem (CID 65369327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).