(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol

C25H25FO3 — CID 146184933

IUPAC(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)[C@@H](O)Oc1ccc(-c2ccc(-c3ccc(CCCO)cc3)cc2F)cc1
InChIInChI=1S/C25H25FO3/c1-17(2)25(28)29-22-12-9-20(10-13-22)23-14-11-21(16-24(23)26)19-7-5-18(6-8-19)4-3-15-27/h5-14,16,25,27-28H,1,3-4,15H2,2H3/t25-/m0/s1
InChIKeyKEBYFWQMBPFLQQ-VWLOTQADSA-N
MW392.47 g/mol
LogP5.36
Rot. Bonds8

About (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol

(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol (PubChem CID 146184933) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
PubChem CID146184933
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Name(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)[C@@H](O)Oc1ccc(-c2ccc(-c3ccc(CCCO)cc3)cc2F)cc1
InChIInChI=1S/C25H25FO3/c1-17(2)25(28)29-22-12-9-20(10-13-22)23-14-11-21(16-24(23)26)19-7-5-18(6-8-19)4-3-15-27/h5-14,16,25,27-28H,1,3-4,15H2,2H3/t25-/m0/s1
InChIKeyKEBYFWQMBPFLQQ-VWLOTQADSA-N
XLogP5.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.36
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

1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146207400
1-[4-(2-fluoro-4-propylphenyl)phenoxy]-2-methylidenepropane-1,3-diol
CID 134244927
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
copper;3-(4-propan-2-yloxyphenyl)propan-1-ol
CID 70633990
[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
CID 139571947
1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
CID 54000160
[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118699959
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 123401166
butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
CID 90725118
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol?
The IUPAC name of (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol (CID 146184933) is (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol?
The canonical SMILES for (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol is C=C(C)[C@@H](O)Oc1ccc(-c2ccc(-c3ccc(CCCO)cc3)cc2F)cc1.
What is the InChIKey of (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol?
The InChIKey is KEBYFWQMBPFLQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FO3/c1-17(2)25(28)29-22-12-9-20(10-13-22)23-14-11-21(16-24(23)26)19-7-5-18(6-8-19)4-3-15-27/h5-14,16,25,27-28H,1,3-4,15H2,2H3/t25-/m0/s1.
What are the key properties of (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol?
(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol has a molecular weight of 392.47 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 146184933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).