2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol

C22H21FO3 — CID 19756611

IUPAC2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol
SMILESC=CC(O)C(CO)c1cccc(OCc2ccc3ccc(F)cc3c2)c1
InChIInChI=1S/C22H21FO3/c1-2-22(25)21(13-24)17-4-3-5-20(12-17)26-14-15-6-7-16-8-9-19(23)11-18(16)10-15/h2-12,21-22,24-25H,1,13-14H2
InChIKeySMUIIJCKZLSVDJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.18
Rot. Bonds7

About 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol

2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol (PubChem CID 19756611) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol.

Molecular Properties

Compound Name2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol
PubChem CID19756611
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol
SMILESC=CC(O)C(CO)c1cccc(OCc2ccc3ccc(F)cc3c2)c1
InChIInChI=1S/C22H21FO3/c1-2-22(25)21(13-24)17-4-3-5-20(12-17)26-14-15-6-7-16-8-9-19(23)11-18(16)10-15/h2-12,21-22,24-25H,1,13-14H2
InChIKeySMUIIJCKZLSVDJ-UHFFFAOYSA-N
XLogP4.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]propan-2-one
CID 67943342
3-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenyl]-4-methoxybutane-1,2-diol
CID 22408605
[3-(naphthalen-2-ylmethoxy)phenyl]methanol
CID 15778115
(1S)-1-[3-[(4-bromophenyl)methoxy]phenyl]ethanol
CID 78933407
1-(diethoxymethyl)-3-[(4-fluorophenyl)methoxy]benzene
CID 146004732
(1S)-1-[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]ethanol
CID 78933667
(1R)-1-[3-[(3,4-dimethylphenyl)methoxy]phenyl]ethanol
CID 55190777
(1R)-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 63366566
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383
1-fluoro-3-[(3-fluorophenyl)methoxy]-5-propan-2-ylbenzene
CID 167222708
1-[3-[(4-iodophenyl)methoxy]phenyl]ethanol
CID 65476801
[3-fluoro-5-[(3-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700727

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol?
The IUPAC name of 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol (CID 19756611) is 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol.
What is the SMILES notation for 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol?
The canonical SMILES for 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol is C=CC(O)C(CO)c1cccc(OCc2ccc3ccc(F)cc3c2)c1.
What is the InChIKey of 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol?
The InChIKey is SMUIIJCKZLSVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c1-2-22(25)21(13-24)17-4-3-5-20(12-17)26-14-15-6-7-16-8-9-19(23)11-18(16)10-15/h2-12,21-22,24-25H,1,13-14H2.
What are the key properties of 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol?
2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol has a molecular weight of 352.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-fluoronaphthalen-2-yl)methoxy]phenyl]pent-4-ene-1,3-diol is sourced from PubChem (CID 19756611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).