2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene

C18H19ClO — CID 63419004

IUPAC2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
SMILESCCCCCOc1ccc2cc(C#CCCl)ccc2c1
InChIInChI=1S/C18H19ClO/c1-2-3-4-12-20-18-10-9-16-13-15(6-5-11-19)7-8-17(16)14-18/h7-10,13-14H,2-4,11-12H2,1H3
InChIKeyGBGGNJABJJFWIJ-UHFFFAOYSA-N
MW286.80 g/mol
LogP5.00
Rot. Bonds5

About 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene

2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene (PubChem CID 63419004) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
PubChem CID63419004
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
SMILESCCCCCOc1ccc2cc(C#CCCl)ccc2c1
InChIInChI=1S/C18H19ClO/c1-2-3-4-12-20-18-10-9-16-13-15(6-5-11-19)7-8-17(16)14-18/h7-10,13-14H,2-4,11-12H2,1H3
InChIKeyGBGGNJABJJFWIJ-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2-(3-chloroprop-1-ynyl)-6-(methoxymethoxy)naphthalene
CID 65364529
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene (CID 63419004) is 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene is CCCCCOc1ccc2cc(C#CCCl)ccc2c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene?
The InChIKey is GBGGNJABJJFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO/c1-2-3-4-12-20-18-10-9-16-13-15(6-5-11-19)7-8-17(16)14-18/h7-10,13-14H,2-4,11-12H2,1H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene?
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene has a molecular weight of 286.80 g/mol, XLogP of 5.00, 5 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)-6-pentoxynaphthalene is sourced from PubChem (CID 63419004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).