2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one

C20H18FNO4 — CID 144858322

IUPAC2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESCOc1ccc(-c2ccc(NCc3cc(=O)cc(CO)o3)cc2)cc1F
InChIInChI=1S/C20H18FNO4/c1-25-20-7-4-14(8-19(20)21)13-2-5-15(6-3-13)22-11-17-9-16(24)10-18(12-23)26-17/h2-10,22-23H,11-12H2,1H3
InChIKeyPJSICERALKENSC-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.56
Rot. Bonds6

About 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one

2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 144858322) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID144858322
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESCOc1ccc(-c2ccc(NCc3cc(=O)cc(CO)o3)cc2)cc1F
InChIInChI=1S/C20H18FNO4/c1-25-20-7-4-14(8-19(20)21)13-2-5-15(6-3-13)22-11-17-9-16(24)10-18(12-23)26-17/h2-10,22-23H,11-12H2,1H3
InChIKeyPJSICERALKENSC-UHFFFAOYSA-N
XLogP3.56
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
[5-[(3-ethoxy-4-methoxyanilino)methyl]furan-2-yl]methanol
CID 64580720
4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 43380800
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
N-[[5-(3-fluoro-4-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106887121
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
2-bromo-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 114327553
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one (CID 144858322) is 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one is COc1ccc(-c2ccc(NCc3cc(=O)cc(CO)o3)cc2)cc1F.
What is the InChIKey of 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is PJSICERALKENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-25-20-7-4-14(8-19(20)21)13-2-5-15(6-3-13)22-11-17-9-16(24)10-18(12-23)26-17/h2-10,22-23H,11-12H2,1H3.
What are the key properties of 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one?
2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 355.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluoro-4-methoxyphenyl)anilino]methyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 144858322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).