1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol

C29H34FNO2 — CID 66576985

IUPAC1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol
SMILESC/C=C/c1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H34FNO2/c1-7-11-24-27(26(20(6)32)29(19(4)5)31-28(24)18(2)3)23-15-14-22(30)16-25(23)33-17-21-12-9-8-10-13-21/h7-16,18-20,32H,17H2,1-6H3/b11-7+
InChIKeyHERVQUFQZXZOBU-YRNVUSSQSA-N
MW447.59 g/mol
LogP7.80
Rot. Bonds8

About 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol

1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol (PubChem CID 66576985) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol
PubChem CID66576985
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol
SMILESC/C=C/c1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H34FNO2/c1-7-11-24-27(26(20(6)32)29(19(4)5)31-28(24)18(2)3)23-15-14-22(30)16-25(23)33-17-21-12-9-8-10-13-21/h7-16,18-20,32H,17H2,1-6H3/b11-7+
InChIKeyHERVQUFQZXZOBU-YRNVUSSQSA-N
XLogP7.80
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol with MolForge

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Related Compounds

methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate
CID 131854388
2-[4-(2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]ethanol
CID 67483824
2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde
CID 22004925
2-[3-ethyl-5-(1-hydroxyethyl)-2,6-di(propan-2-yl)-4-pyridinyl]-5-fluorophenol
CID 135819157
(1R)-2-bromo-1-(4-fluoro-2-phenylmethoxyphenyl)ethanol
CID 138485730
1-(5-fluoro-2-phenylmethoxyphenyl)pentane-1,3-diol
CID 118142400
(1R)-1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 55191142
(2S)-5-(4-fluoro-2-phenylmethoxyphenyl)pentan-2-ol
CID 173039005
[2-(4-fluoro-2-phenylmethoxy-3-prop-1-enylphenyl)-4,6-di(propan-2-yl)phenyl]methanol
CID 67483272
(1S)-1-[4-fluoro-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 78932617
(1S)-1-[5-fluoro-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102939866
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol?
The IUPAC name of 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol (CID 66576985) is 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol?
The canonical SMILES for 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol is C/C=C/c1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol?
The InChIKey is HERVQUFQZXZOBU-YRNVUSSQSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-7-11-24-27(26(20(6)32)29(19(4)5)31-28(24)18(2)3)23-15-14-22(30)16-25(23)33-17-21-12-9-8-10-13-21/h7-16,18-20,32H,17H2,1-6H3/b11-7+.
What are the key properties of 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol?
1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol has a molecular weight of 447.59 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 66576985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).