ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate

C20H17BrO5 — CID 102052187

IUPACethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(c2ccc(Br)cc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H17BrO5/c1-3-25-19(23)20(24)15-10-12(2)4-9-17(15)26-18(16(20)11-22)13-5-7-14(21)8-6-13/h4-11,24H,3H2,1-2H3/t20-/m1/s1
InChIKeyCFBMFSVFWAFNCO-HXUWFJFHSA-N
MW417.26 g/mol
LogP3.51
Rot. Bonds4

About ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate

ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate (PubChem CID 102052187) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
PubChem CID102052187
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Nameethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(c2ccc(Br)cc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H17BrO5/c1-3-25-19(23)20(24)15-10-12(2)4-9-17(15)26-18(16(20)11-22)13-5-7-14(21)8-6-13/h4-11,24H,3H2,1-2H3/t20-/m1/s1
InChIKeyCFBMFSVFWAFNCO-HXUWFJFHSA-N
XLogP3.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
CID 102052183
ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
CID 102052186
ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
CID 134927342
ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
CID 132524633
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate
CID 90315754
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
CID 125481091
ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
CID 57320364
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate?
The IUPAC name of ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate (CID 102052187) is ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate is CCOC(=O)[C@]1(O)C(C=O)=C(c2ccc(Br)cc2)Oc2ccc(C)cc21.
What is the InChIKey of ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate?
The InChIKey is CFBMFSVFWAFNCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-3-25-19(23)20(24)15-10-12(2)4-9-17(15)26-18(16(20)11-22)13-5-7-14(21)8-6-13/h4-11,24H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate?
ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate is sourced from PubChem (CID 102052187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).