(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate

C17H10BrFO4 — CID 7785483

IUPAC(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H10BrFO4/c18-12-6-5-11(14(19)8-12)9-22-16(20)13-7-10-3-1-2-4-15(10)23-17(13)21/h1-8H,9H2
InChIKeySESYXFCTPPLDKE-UHFFFAOYSA-N
MW377.17 g/mol
LogP4.05
Rot. Bonds3

About (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate

(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate (PubChem CID 7785483) has the molecular formula C17H10BrFO4 and a molecular weight of 377.17 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate
PubChem CID7785483
Molecular FormulaC17H10BrFO4
Molecular Weight377.17 g/mol
Exact Mass375.97
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H10BrFO4/c18-12-6-5-11(14(19)8-12)9-22-16(20)13-7-10-3-1-2-4-15(10)23-17(13)21/h1-8H,9H2
InChIKeySESYXFCTPPLDKE-UHFFFAOYSA-N
XLogP4.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate (CID 7785483) is (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate is O=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is SESYXFCTPPLDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFO4/c18-12-6-5-11(14(19)8-12)9-22-16(20)13-7-10-3-1-2-4-15(10)23-17(13)21/h1-8H,9H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate?
(4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 377.17 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).