1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one

C28H26FNO4 — CID 59774528

IUPAC1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one
SMILESCOc1ccc(CO[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(F)cc2)n2ccccc2=O)cc1
InChIInChI=1S/C28H26FNO4/c1-32-24-14-6-20(7-15-24)19-34-28(22-10-16-25(33-2)17-11-22)27(21-8-12-23(29)13-9-21)30-18-4-3-5-26(30)31/h3-18,27-28H,19H2,1-2H3/t27-,28-/m0/s1
InChIKeyZKDXUXBNKVXTPM-NSOVKSMOSA-N
MW459.52 g/mol
LogP5.55
Rot. Bonds9

About 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one

1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one (PubChem CID 59774528) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one
PubChem CID59774528
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Name1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one
SMILESCOc1ccc(CO[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(F)cc2)n2ccccc2=O)cc1
InChIInChI=1S/C28H26FNO4/c1-32-24-14-6-20(7-15-24)19-34-28(22-10-16-25(33-2)17-11-22)27(21-8-12-23(29)13-9-21)30-18-4-3-5-26(30)31/h3-18,27-28H,19H2,1-2H3/t27-,28-/m0/s1
InChIKeyZKDXUXBNKVXTPM-NSOVKSMOSA-N
XLogP5.55
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methoxyphenyl)ethyl]pyridin-2-one
CID 102218490
1-[(1S,2R)-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methoxy]-1-phenylethyl]pyrrolidin-2-one
CID 59552066
(3S,4R)-4-[(4-methoxyphenyl)methoxy]-3-methyl-4-phenylbutan-2-ol
CID 134864557
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(2S)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-oxo-1-pyridinyl)-3-phenylpropanamide
CID 1096698
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259
[(1R,2R)-2-[(4-methoxyphenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
CID 12060217
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156
1-fluoro-4-[4-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pentyl]benzene
CID 67698619
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one (CID 59774528) is 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one is COc1ccc(CO[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(F)cc2)n2ccccc2=O)cc1.
What is the InChIKey of 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one?
The InChIKey is ZKDXUXBNKVXTPM-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-32-24-14-6-20(7-15-24)19-34-28(22-10-16-25(33-2)17-11-22)27(21-8-12-23(29)13-9-21)30-18-4-3-5-26(30)31/h3-18,27-28H,19H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one?
1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one has a molecular weight of 459.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one is sourced from PubChem (CID 59774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).