ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate

C27H20BrFO4 — CID 141394192

IUPACethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C27H20BrFO4/c1-2-32-27(31)23-21(17-13-15-20(28)16-14-17)22(24(30)18-9-5-3-6-10-18)25(33-26(23)29)19-11-7-4-8-12-19/h3-16,21H,2H2,1H3
InChIKeyCEXHUMXJWMUWOQ-UHFFFAOYSA-N
MW507.36 g/mol
LogP6.60
Rot. Bonds6

About ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate

ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate (PubChem CID 141394192) has the molecular formula C27H20BrFO4 and a molecular weight of 507.36 g/mol. Its IUPAC name is ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate
PubChem CID141394192
Molecular FormulaC27H20BrFO4
Molecular Weight507.36 g/mol
Exact Mass506.05
IUPAC Nameethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C27H20BrFO4/c1-2-32-27(31)23-21(17-13-15-20(28)16-14-17)22(24(30)18-9-5-3-6-10-18)25(33-26(23)29)19-11-7-4-8-12-19/h3-16,21H,2H2,1H3
InChIKeyCEXHUMXJWMUWOQ-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
CID 10570967
(2,2-Dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromen-3-yl) 4-bromobenzoate
CID 16109212
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54734302
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
CID 54734303
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-bromobenzoate
CID 76322628
[1-(6-Oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
CID 6636229
[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
CID 16758563
Methyl 4-[4-(4-bromophenyl)benzoyl]benzoate
CID 490651
[3-(3-Methylbut-2-enyl)-1,4-dioxo-2-naphthyl] 4-bromobenzoate
CID 512947
(4-Bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 2358415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate (CID 141394192) is ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate?
The InChIKey is CEXHUMXJWMUWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFO4/c1-2-32-27(31)23-21(17-13-15-20(28)16-14-17)22(24(30)18-9-5-3-6-10-18)25(33-26(23)29)19-11-7-4-8-12-19/h3-16,21H,2H2,1H3.
What are the key properties of ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate?
ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate has a molecular weight of 507.36 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 141394192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).