diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate

C18H19BrO5 — CID 56851088

IUPACdiethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
SMILESCCOC(=O)C1=CC(c2cccc(Br)c2)C(C(=O)OCC)=C(C)O1
InChIInChI=1S/C18H19BrO5/c1-4-22-17(20)15-10-14(12-7-6-8-13(19)9-12)16(11(3)24-15)18(21)23-5-2/h6-10,14H,4-5H2,1-3H3
InChIKeyVOQBKODGKYSZES-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.85
Rot. Bonds5

About diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate

diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate (PubChem CID 56851088) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
PubChem CID56851088
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Namediethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
SMILESCCOC(=O)C1=CC(c2cccc(Br)c2)C(C(=O)OCC)=C(C)O1
InChIInChI=1S/C18H19BrO5/c1-4-22-17(20)15-10-14(12-7-6-8-13(19)9-12)16(11(3)24-15)18(21)23-5-2/h6-10,14H,4-5H2,1-3H3
InChIKeyVOQBKODGKYSZES-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 3585307
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 17383297
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
CID 156831097
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate (CID 56851088) is diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate is CCOC(=O)C1=CC(c2cccc(Br)c2)C(C(=O)OCC)=C(C)O1.
What is the InChIKey of diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate?
The InChIKey is VOQBKODGKYSZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-4-22-17(20)15-10-14(12-7-6-8-13(19)9-12)16(11(3)24-15)18(21)23-5-2/h6-10,14H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate?
diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate is sourced from PubChem (CID 56851088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).