ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate

C21H19BrO3 — CID 24750262

IUPACethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(C)cc(C)c2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrO3/c1-4-24-21(23)20-18(15-5-7-17(22)8-6-15)12-19(25-20)16-10-13(2)9-14(3)11-16/h5-12H,4H2,1-3H3
InChIKeyOWVYRWRDVXFCJP-UHFFFAOYSA-N
MW399.28 g/mol
LogP6.17
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate

ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate (PubChem CID 24750262) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate
PubChem CID24750262
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Nameethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(C)cc(C)c2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrO3/c1-4-24-21(23)20-18(15-5-7-17(22)8-6-15)12-19(25-20)16-10-13(2)9-14(3)11-16/h5-12H,4H2,1-3H3
InChIKeyOWVYRWRDVXFCJP-UHFFFAOYSA-N
XLogP6.17
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
CID 24751968
ethyl 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 91654866
[3-(4-bromophenyl)-5-(4-methoxyphenyl)furan-2-yl]-(4-methoxyphenyl)methanone
CID 100977174
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate
CID 70609619
ethyl 2-(4-bromophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372237
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 3-(4-bromophenyl)-7-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305750
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305749
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2-(3,5-dimethylanilino)-4-methyl-1,3-oxazole-5-carboxylate
CID 139225271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate (CID 24750262) is ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate is CCOC(=O)c1oc(-c2cc(C)cc(C)c2)cc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate?
The InChIKey is OWVYRWRDVXFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-4-24-21(23)20-18(15-5-7-17(22)8-6-15)12-19(25-20)16-10-13(2)9-14(3)11-16/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate?
ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate has a molecular weight of 399.28 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-5-(3,5-dimethylphenyl)furan-2-carboxylate is sourced from PubChem (CID 24750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).