2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one

C20H25FO4 — CID 58481603

IUPAC2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(F)cc2C)C(=O)C(C(O)C2CCOCC2)C1
InChIInChI=1S/C20H25FO4/c1-11-8-14(21)9-12(2)17(11)18-16(24-3)10-15(20(18)23)19(22)13-4-6-25-7-5-13/h8-9,13,15,19,22H,4-7,10H2,1-3H3
InChIKeyDIVKQNJONZNKHB-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.18
Rot. Bonds4

About 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one

2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one (PubChem CID 58481603) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one
PubChem CID58481603
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(F)cc2C)C(=O)C(C(O)C2CCOCC2)C1
InChIInChI=1S/C20H25FO4/c1-11-8-14(21)9-12(2)17(11)18-16(24-3)10-15(20(18)23)19(22)13-4-6-25-7-5-13/h8-9,13,15,19,22H,4-7,10H2,1-3H3
InChIKeyDIVKQNJONZNKHB-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one?
The IUPAC name of 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one (CID 58481603) is 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one is COC1=C(c2c(C)cc(F)cc2C)C(=O)C(C(O)C2CCOCC2)C1.
What is the InChIKey of 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one?
The InChIKey is DIVKQNJONZNKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO4/c1-11-8-14(21)9-12(2)17(11)18-16(24-3)10-15(20(18)23)19(22)13-4-6-25-7-5-13/h8-9,13,15,19,22H,4-7,10H2,1-3H3.
What are the key properties of 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one?
2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one has a molecular weight of 348.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,6-dimethylphenyl)-5-[hydroxy(oxan-4-yl)methyl]-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 58481603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).