3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate

C19H20BrFO5 — CID 141394228

IUPAC3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(F)OC(C(C)C)=C(C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H20BrFO5/c1-5-25-19(23)15-13(11-6-8-12(20)9-7-11)14(18(22)24-4)16(10(2)3)26-17(15)21/h6-10,13H,5H2,1-4H3
InChIKeyZYPJJXQWWLKFQC-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.39
Rot. Bonds5

About 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate (PubChem CID 141394228) has the molecular formula C19H20BrFO5 and a molecular weight of 427.27 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate
PubChem CID141394228
Molecular FormulaC19H20BrFO5
Molecular Weight427.27 g/mol
Exact Mass426.05
IUPAC Name3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(F)OC(C(C)C)=C(C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H20BrFO5/c1-5-25-19(23)15-13(11-6-8-12(20)9-7-11)14(18(22)24-4)16(10(2)3)26-17(15)21/h6-10,13H,5H2,1-4H3
InChIKeyZYPJJXQWWLKFQC-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate with MolForge

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Related Compounds

methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
CID 155801830
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate
CID 163695562
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
dimethyl 4-(4-bromophenyl)-1-[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-4H-pyridine-3,5-dicarboxylate
CID 1325430
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate (CID 141394228) is 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(F)OC(C(C)C)=C(C(=O)OC)C1c1ccc(Br)cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate?
The InChIKey is ZYPJJXQWWLKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO5/c1-5-25-19(23)15-13(11-6-8-12(20)9-7-11)14(18(22)24-4)16(10(2)3)26-17(15)21/h6-10,13H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate has a molecular weight of 427.27 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 141394228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).