ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol

C20H23FN2O2 — CID 145385826

IUPACethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
SMILESC=Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.CC.CO
InChIInChI=1S/C17H13FN2O.C2H6.CH4O/c1-2-12-9-11(7-8-15(12)18)10-16-13-5-3-4-6-14(13)17(21)20-19-16;2*1-2/h2-9H,1,10H2,(H,20,21);1-2H3;2H,1H3
InChIKeyMKAUMMYWHQZGHC-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.93
Rot. Bonds3

About ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol

ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol (PubChem CID 145385826) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol.

Molecular Properties

Compound Nameethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
PubChem CID145385826
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nameethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
SMILESC=Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.CC.CO
InChIInChI=1S/C17H13FN2O.C2H6.CH4O/c1-2-12-9-11(7-8-15(12)18)10-16-13-5-3-4-6-14(13)17(21)20-19-16;2*1-2/h2-9H,1,10H2,(H,20,21);1-2H3;2H,1H3
InChIKeyMKAUMMYWHQZGHC-UHFFFAOYSA-N
XLogP3.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
4-[[4-fluoro-3-(4-hydroxy-1-propan-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314959
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
N'-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N-(2-methoxyphenyl)pentanediamide
CID 71483989
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol?
The IUPAC name of ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol (CID 145385826) is ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol.
What is the SMILES notation for ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol?
The canonical SMILES for ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol is C=Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.CC.CO.
What is the InChIKey of ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol?
The InChIKey is MKAUMMYWHQZGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O.C2H6.CH4O/c1-2-12-9-11(7-8-15(12)18)10-16-13-5-3-4-6-14(13)17(21)20-19-16;2*1-2/h2-9H,1,10H2,(H,20,21);1-2H3;2H,1H3.
What are the key properties of ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol?
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol has a molecular weight of 342.41 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol is sourced from PubChem (CID 145385826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).