[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol

C25H30O4 — CID 58030816

IUPAC[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
SMILESCCC(C)c1ccc(OC(C)OCCOc2cc3ccccc3cc2CO)cc1
InChIInChI=1S/C25H30O4/c1-4-18(2)20-9-11-24(12-10-20)29-19(3)27-13-14-28-25-16-22-8-6-5-7-21(22)15-23(25)17-26/h5-12,15-16,18-19,26H,4,13-14,17H2,1-3H3
InChIKeyZQZVWCBWVQRZCM-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.67
Rot. Bonds10

About [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol

[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol (PubChem CID 58030816) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
PubChem CID58030816
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
SMILESCCC(C)c1ccc(OC(C)OCCOc2cc3ccccc3cc2CO)cc1
InChIInChI=1S/C25H30O4/c1-4-18(2)20-9-11-24(12-10-20)29-19(3)27-13-14-28-25-16-22-8-6-5-7-21(22)15-23(25)17-26/h5-12,15-16,18-19,26H,4,13-14,17H2,1-3H3
InChIKeyZQZVWCBWVQRZCM-UHFFFAOYSA-N
XLogP5.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
CID 20722011
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
2-[1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]ethyl]naphthalene;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3-methoxynaphthalene;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-6-methoxynaphthalene;6-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1-methoxynaphthalene;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxymethyl]naphthalene;methane
CID 158420992
1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
CID 89342263
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol?
The IUPAC name of [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol (CID 58030816) is [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol.
What is the SMILES notation for [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol?
The canonical SMILES for [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol is CCC(C)c1ccc(OC(C)OCCOc2cc3ccccc3cc2CO)cc1.
What is the InChIKey of [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol?
The InChIKey is ZQZVWCBWVQRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-18(2)20-9-11-24(12-10-20)29-19(3)27-13-14-28-25-16-22-8-6-5-7-21(22)15-23(25)17-26/h5-12,15-16,18-19,26H,4,13-14,17H2,1-3H3.
What are the key properties of [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol?
[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol has a molecular weight of 394.51 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol is sourced from PubChem (CID 58030816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).