6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

C21H23FO5 — CID 145042151

IUPAC6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc(C3CC(O)C(=O)C(CO)O3)ccc2F)cc1
InChIInChI=1S/C21H23FO5/c1-2-26-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)22)19-11-18(24)21(25)20(12-23)27-19/h3-8,10,18-20,23-24H,2,9,11-12H2,1H3
InChIKeyFHPQGBXJWHCXHN-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.57
Rot. Bonds6

About 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 145042151) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID145042151
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Name6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc(C3CC(O)C(=O)C(CO)O3)ccc2F)cc1
InChIInChI=1S/C21H23FO5/c1-2-26-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)22)19-11-18(24)21(25)20(12-23)27-19/h3-8,10,18-20,23-24H,2,9,11-12H2,1H3
InChIKeyFHPQGBXJWHCXHN-UHFFFAOYSA-N
XLogP2.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 118974025
3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
CID 143959041
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042205
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042131

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 145042151) is 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is CCOc1ccc(Cc2cc(C3CC(O)C(=O)C(CO)O3)ccc2F)cc1.
What is the InChIKey of 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is FHPQGBXJWHCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO5/c1-2-26-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)22)19-11-18(24)21(25)20(12-23)27-19/h3-8,10,18-20,23-24H,2,9,11-12H2,1H3.
What are the key properties of 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 374.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 145042151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).