1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol

C28H31FO3 — CID 146207400

IUPAC1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)Oc1ccc(CCc2ccc(-c3ccc(CCO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C28H31FO3/c1-4-23-17-22(15-16-30)9-13-25(23)26-14-10-21(18-27(26)29)6-5-20-7-11-24(12-8-20)32-28(31)19(2)3/h7-14,17-18,28,30-31H,2,4-6,15-16H2,1,3H3
InChIKeyUNAQVORWUMVNBM-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.65
Rot. Bonds10

About 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol

1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol (PubChem CID 146207400) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
PubChem CID146207400
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)Oc1ccc(CCc2ccc(-c3ccc(CCO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C28H31FO3/c1-4-23-17-22(15-16-30)9-13-25(23)26-14-10-21(18-27(26)29)6-5-20-7-11-24(12-8-20)32-28(31)19(2)3/h7-14,17-18,28,30-31H,2,4-6,15-16H2,1,3H3
InChIKeyUNAQVORWUMVNBM-UHFFFAOYSA-N
XLogP5.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146184933
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]ethanol
CID 118150619
1-[4-(2-fluoro-4-propylphenyl)phenoxy]-2-methylidenepropane-1,3-diol
CID 134244927
butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
CID 90725118
2-[2-(2-fluoro-4-methylphenyl)-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200385
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699982
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol?
The IUPAC name of 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol (CID 146207400) is 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol?
The canonical SMILES for 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol is C=C(C)C(O)Oc1ccc(CCc2ccc(-c3ccc(CCO)cc3CC)c(F)c2)cc1.
What is the InChIKey of 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol?
The InChIKey is UNAQVORWUMVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO3/c1-4-23-17-22(15-16-30)9-13-25(23)26-14-10-21(18-27(26)29)6-5-20-7-11-24(12-8-20)32-28(31)19(2)3/h7-14,17-18,28,30-31H,2,4-6,15-16H2,1,3H3.
What are the key properties of 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol?
1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol has a molecular weight of 434.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 146207400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).