1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol

C27H28O2 — CID 21288508

IUPAC1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
SMILESCCCCCC(O)c1cccc(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C27H28O2/c1-2-3-4-16-27(28)22-12-9-13-23(18-22)29-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28H,2-4,16,19H2,1H3
InChIKeyJKHTZXVYTWYVNZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP7.19
Rot. Bonds8

About 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol

1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol (PubChem CID 21288508) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol.

Molecular Properties

Compound Name1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
PubChem CID21288508
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
SMILESCCCCCC(O)c1cccc(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C27H28O2/c1-2-3-4-16-27(28)22-12-9-13-23(18-22)29-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28H,2-4,16,19H2,1H3
InChIKeyJKHTZXVYTWYVNZ-UHFFFAOYSA-N
XLogP7.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
CID 21288538
2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid
CID 70350508
anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate
CID 102376213
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-[3-[(2-methoxyphenyl)methoxy]phenyl]butan-1-ol
CID 69097467
2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid
CID 56596412
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
(1R)-1-phenyloctan-1-ol
CID 12794259
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380

Frequently Asked Questions

What is the IUPAC name of 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol?
The IUPAC name of 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol (CID 21288508) is 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol.
What is the SMILES notation for 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol?
The canonical SMILES for 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol is CCCCCC(O)c1cccc(OCc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol?
The InChIKey is JKHTZXVYTWYVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-2-3-4-16-27(28)22-12-9-13-23(18-22)29-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28H,2-4,16,19H2,1H3.
What are the key properties of 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol?
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol has a molecular weight of 384.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol is sourced from PubChem (CID 21288508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).