1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one

C20H20F2O2 — CID 142835435

IUPAC1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cc(C)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C20H20F2O2/c1-13(2)4-8-19(23)17-10-14(3)5-9-20(17)24-12-15-6-7-16(21)11-18(15)22/h5-7,9-11H,1,4,8,12H2,2-3H3
InChIKeyGMRHMMMOWNKSNN-UHFFFAOYSA-N
MW330.37 g/mol
LogP5.39
Rot. Bonds7

About 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one

1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one (PubChem CID 142835435) has the molecular formula C20H20F2O2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one
PubChem CID142835435
Molecular FormulaC20H20F2O2
Molecular Weight330.37 g/mol
Exact Mass330.14
IUPAC Name1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cc(C)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C20H20F2O2/c1-13(2)4-8-19(23)17-10-14(3)5-9-20(17)24-12-15-6-7-16(21)11-18(15)22/h5-7,9-11H,1,4,8,12H2,2-3H3
InChIKeyGMRHMMMOWNKSNN-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobutanoic acid
CID 82051889
3-chloro-1-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]propan-1-one
CID 82051895
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
(NZ)-N-[1-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]ethylidene]hydroxylamine
CID 114849667
2-(diethylamino)-1-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]ethanone
CID 82052145
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoic acid
CID 142776167
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 106863595
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
(NZ)-N-[1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]ethylidene]hydroxylamine
CID 106863983
4-[3-[(2,4-difluorophenyl)methoxy]-5-[(2-fluoro-4-methylphenyl)methoxy]phenyl]butan-1-ol
CID 159288988
1-[[2-(cyclopenten-1-yl)-4-methylphenoxy]methyl]-2,4-difluorobenzene
CID 141079392

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one?
The IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one (CID 142835435) is 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one?
The canonical SMILES for 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1cc(C)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one?
The InChIKey is GMRHMMMOWNKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O2/c1-13(2)4-8-19(23)17-10-14(3)5-9-20(17)24-12-15-6-7-16(21)11-18(15)22/h5-7,9-11H,1,4,8,12H2,2-3H3.
What are the key properties of 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one?
1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one has a molecular weight of 330.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-4-methylpent-4-en-1-one is sourced from PubChem (CID 142835435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).