methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

C21H17Br2ClO5 — CID 4683295

IUPACmethyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCC(C(=O)c1ccc(Cl)cc1)C1c2cc(Br)cc(Br)c2OC(=O)C1C(=O)OC
InChIInChI=1S/C21H17Br2ClO5/c1-3-13(18(25)10-4-6-12(24)7-5-10)16-14-8-11(22)9-15(23)19(14)29-21(27)17(16)20(26)28-2/h4-9,13,16-17H,3H2,1-2H3
InChIKeyRVYLLZUZMJKCDH-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.57
Rot. Bonds5

About methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate

methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 4683295) has the molecular formula C21H17Br2ClO5 and a molecular weight of 544.62 g/mol. Its IUPAC name is methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID4683295
Molecular FormulaC21H17Br2ClO5
Molecular Weight544.62 g/mol
Exact Mass541.91
IUPAC Namemethyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCC(C(=O)c1ccc(Cl)cc1)C1c2cc(Br)cc(Br)c2OC(=O)C1C(=O)OC
InChIInChI=1S/C21H17Br2ClO5/c1-3-13(18(25)10-4-6-12(24)7-5-10)16-14-8-11(22)9-15(23)19(14)29-21(27)17(16)20(26)28-2/h4-9,13,16-17H,3H2,1-2H3
InChIKeyRVYLLZUZMJKCDH-UHFFFAOYSA-N
XLogP5.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 4683295) is methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is CCC(C(=O)c1ccc(Cl)cc1)C1c2cc(Br)cc(Br)c2OC(=O)C1C(=O)OC.
What is the InChIKey of methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is RVYLLZUZMJKCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2ClO5/c1-3-13(18(25)10-4-6-12(24)7-5-10)16-14-8-11(22)9-15(23)19(14)29-21(27)17(16)20(26)28-2/h4-9,13,16-17H,3H2,1-2H3.
What are the key properties of methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate?
methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-dibromo-4-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 4683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).