methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate

C17H11BrO4 — CID 14791368

IUPACmethyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C17H11BrO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9H,1H3
InChIKeyVVAAMYMHSRMHKY-UHFFFAOYSA-N
MW359.18 g/mol
LogP4.01
Rot. Bonds2

About methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate

methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate (PubChem CID 14791368) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate
PubChem CID14791368
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Namemethyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C17H11BrO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9H,1H3
InChIKeyVVAAMYMHSRMHKY-UHFFFAOYSA-N
XLogP4.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate (CID 14791368) is methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O.
What is the InChIKey of methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate?
The InChIKey is VVAAMYMHSRMHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate?
methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-4-oxochromene-3-carboxylate is sourced from PubChem (CID 14791368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).