1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene

C15H19ClO2 — CID 54956194

IUPAC1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
SMILESCCCCOCCOc1cccc(C#CCCl)c1
InChIInChI=1S/C15H19ClO2/c1-2-3-10-17-11-12-18-15-8-4-6-14(13-15)7-5-9-16/h4,6,8,13H,2-3,9-12H2,1H3
InChIKeyBYDHOWBVHIXIPP-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.47
Rot. Bonds7

About 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene

1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene (PubChem CID 54956194) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
PubChem CID54956194
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
SMILESCCCCOCCOc1cccc(C#CCCl)c1
InChIInChI=1S/C15H19ClO2/c1-2-3-10-17-11-12-18-15-8-4-6-14(13-15)7-5-9-16/h4,6,8,13H,2-3,9-12H2,1H3
InChIKeyBYDHOWBVHIXIPP-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.47
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene?
The IUPAC name of 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene (CID 54956194) is 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene?
The canonical SMILES for 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene is CCCCOCCOc1cccc(C#CCCl)c1.
What is the InChIKey of 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene?
The InChIKey is BYDHOWBVHIXIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-2-3-10-17-11-12-18-15-8-4-6-14(13-15)7-5-9-16/h4,6,8,13H,2-3,9-12H2,1H3.
What are the key properties of 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene?
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene has a molecular weight of 266.77 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene is sourced from PubChem (CID 54956194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).