1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol

C29H28F3NO3 — CID 21280483

IUPAC1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol
SMILESOC(CCCCCOc1cccc(C(F)(F)F)c1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C29H28F3NO3/c30-29(31,32)23-10-7-12-26(19-23)35-17-5-1-2-14-28(34)22-9-6-11-25(18-22)36-20-24-16-15-21-8-3-4-13-27(21)33-24/h3-4,6-13,15-16,18-19,28,34H,1-2,5,14,17,20H2
InChIKeyMASLPYINFXJMPM-UHFFFAOYSA-N
MW495.54 g/mol
LogP7.51
Rot. Bonds11

About 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol

1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol (PubChem CID 21280483) has the molecular formula C29H28F3NO3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol.

Molecular Properties

Compound Name1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol
PubChem CID21280483
Molecular FormulaC29H28F3NO3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol
SMILESOC(CCCCCOc1cccc(C(F)(F)F)c1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C29H28F3NO3/c30-29(31,32)23-10-7-12-26(19-23)35-17-5-1-2-14-28(34)22-9-6-11-25(18-22)36-20-24-16-15-21-8-3-4-13-27(21)33-24/h3-4,6-13,15-16,18-19,28,34H,1-2,5,14,17,20H2
InChIKeyMASLPYINFXJMPM-UHFFFAOYSA-N
XLogP7.51
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chlorophenoxy)-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349139
7,7,7-trifluoro-1-[4-(quinolin-2-ylmethoxy)phenyl]heptan-1-ol
CID 10092565
1-[3-(quinolin-2-ylmethoxy)phenyl]hexane-1,2-diol
CID 21280540
2-methyl-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349128
1-[(2R)-2-hydroxy-2-[3-(quinolin-2-ylmethoxy)phenyl]ethyl]-3-methylurea
CID 14675600
2-[methyl(prop-2-ynyl)amino]-1-[3-(quinolin-2-ylmethoxy)phenyl]ethanol
CID 14675604
[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanamine
CID 106907819
2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol
CID 19101653
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-[3-[[7-(trifluoromethyl)quinolin-2-yl]methoxy]phenyl]methyl]sulfanylpropanoic acid
CID 19930524
(2S)-2-phenyl-2-[3-(quinolin-2-ylmethoxy)anilino]acetic acid
CID 57268488

Frequently Asked Questions

What is the IUPAC name of 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol?
The IUPAC name of 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol (CID 21280483) is 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol.
What is the SMILES notation for 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol?
The canonical SMILES for 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol is OC(CCCCCOc1cccc(C(F)(F)F)c1)c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol?
The InChIKey is MASLPYINFXJMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO3/c30-29(31,32)23-10-7-12-26(19-23)35-17-5-1-2-14-28(34)22-9-6-11-25(18-22)36-20-24-16-15-21-8-3-4-13-27(21)33-24/h3-4,6-13,15-16,18-19,28,34H,1-2,5,14,17,20H2.
What are the key properties of 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol?
1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol has a molecular weight of 495.54 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol is sourced from PubChem (CID 21280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).