ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate

C21H25BrO5 — CID 163695562

IUPACethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate
SMILESCCCCOC1=C(C(=O)OCC)C(c2ccc(Br)cc2)C(C(C)=O)=C(C)O1
InChIInChI=1S/C21H25BrO5/c1-5-7-12-26-21-19(20(24)25-6-2)18(15-8-10-16(22)11-9-15)17(13(3)23)14(4)27-21/h8-11,18H,5-7,12H2,1-4H3
InChIKeyJWQSLBDXXUTWBG-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.02
Rot. Bonds8

About ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate

ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate (PubChem CID 163695562) has the molecular formula C21H25BrO5 and a molecular weight of 437.33 g/mol. Its IUPAC name is ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate
PubChem CID163695562
Molecular FormulaC21H25BrO5
Molecular Weight437.33 g/mol
Exact Mass436.09
IUPAC Nameethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate
SMILESCCCCOC1=C(C(=O)OCC)C(c2ccc(Br)cc2)C(C(C)=O)=C(C)O1
InChIInChI=1S/C21H25BrO5/c1-5-7-12-26-21-19(20(24)25-6-2)18(15-8-10-16(22)11-9-15)17(13(3)23)14(4)27-21/h8-11,18H,5-7,12H2,1-4H3
InChIKeyJWQSLBDXXUTWBG-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
diethyl (4R)-2-amino-4-(4-ethoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613900
ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613836
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
3-O-ethyl 5-O-methyl 4-(4-bromophenyl)-2-fluoro-6-propan-2-yl-4H-pyran-3,5-dicarboxylate
CID 141394228
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390757
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 ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate (CID 163695562) is ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate is CCCCOC1=C(C(=O)OCC)C(c2ccc(Br)cc2)C(C(C)=O)=C(C)O1.
What is the InChIKey of ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is JWQSLBDXXUTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO5/c1-5-7-12-26-21-19(20(24)25-6-2)18(15-8-10-16(22)11-9-15)17(13(3)23)14(4)27-21/h8-11,18H,5-7,12H2,1-4H3.
What are the key properties of ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate?
ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 163695562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).