ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate

C18H14BrFO4 — CID 25213430

IUPACethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(F)C(=O)c2ccccc2O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H14BrFO4/c1-2-23-17(22)18(20)15(21)13-8-3-4-9-14(13)24-16(18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3/t16-,18+/m1/s1
InChIKeyOLGQZALYKMCPMP-AEFFLSMTSA-N
MW393.21 g/mol
LogP4.04
Rot. Bonds3

About ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate

ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate (PubChem CID 25213430) has the molecular formula C18H14BrFO4 and a molecular weight of 393.21 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate
PubChem CID25213430
Molecular FormulaC18H14BrFO4
Molecular Weight393.21 g/mol
Exact Mass392.01
IUPAC Nameethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(F)C(=O)c2ccccc2O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H14BrFO4/c1-2-23-17(22)18(20)15(21)13-8-3-4-9-14(13)24-16(18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3/t16-,18+/m1/s1
InChIKeyOLGQZALYKMCPMP-AEFFLSMTSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-fluoro-4-oxo-2-(4-phenylphenyl)-2H-chromene-3-carboxylate
CID 25213191
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
CID 53495458
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
CID 54598149
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate
CID 122221638
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
CID 100953913
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate (CID 25213430) is ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate is CCOC(=O)[C@]1(F)C(=O)c2ccccc2O[C@@H]1c1cccc(Br)c1.
What is the InChIKey of ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate?
The InChIKey is OLGQZALYKMCPMP-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H14BrFO4/c1-2-23-17(22)18(20)15(21)13-8-3-4-9-14(13)24-16(18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3/t16-,18+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate?
ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate has a molecular weight of 393.21 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate is sourced from PubChem (CID 25213430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).