1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene

C18H19ClO — CID 107885385

IUPAC1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene
SMILESCCCC(C)Oc1ccc2ccccc2c1C#CCCl
InChIInChI=1S/C18H19ClO/c1-3-7-14(2)20-18-12-11-15-8-4-5-9-16(15)17(18)10-6-13-19/h4-5,8-9,11-12,14H,3,7,13H2,1-2H3
InChIKeyZPEINYICHWJHKS-UHFFFAOYSA-N
MW286.80 g/mol
LogP5.00
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene

1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene (PubChem CID 107885385) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene
PubChem CID107885385
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene
SMILESCCCC(C)Oc1ccc2ccccc2c1C#CCCl
InChIInChI=1S/C18H19ClO/c1-3-7-14(2)20-18-12-11-15-8-4-5-9-16(15)17(18)10-6-13-19/h4-5,8-9,11-12,14H,3,7,13H2,1-2H3
InChIKeyZPEINYICHWJHKS-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-pentan-2-yloxynaphthalen-1-yl)but-3-yn-1-ol
CID 107885344
1-(3-chloroprop-1-ynyl)-2-(2-fluoroethoxy)naphthalene
CID 80696092
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419
1-(1-pentan-2-yloxynaphthalen-2-yl)ethanol
CID 107892203
3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 62105890
3-[2-(2-methylpropoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 61029183
3-(2-hexoxynaphthalen-1-yl)prop-2-yn-1-ol
CID 61029540
1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
CID 139930127
2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
CID 91806071
(4-pentan-2-yloxyquinolin-2-yl)methanamine
CID 102985707
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
CID 118870402

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene (CID 107885385) is 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene is CCCC(C)Oc1ccc2ccccc2c1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene?
The InChIKey is ZPEINYICHWJHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO/c1-3-7-14(2)20-18-12-11-15-8-4-5-9-16(15)17(18)10-6-13-19/h4-5,8-9,11-12,14H,3,7,13H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene?
1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene has a molecular weight of 286.80 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-pentan-2-yloxynaphthalene is sourced from PubChem (CID 107885385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).