methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate

C18H13BrO5 — CID 70684340

IUPACmethyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIInChI=1S/C18H13BrO5/c1-22-18(21)15-10-24-16-6-5-13(8-14(16)17(15)20)23-9-11-3-2-4-12(19)7-11/h2-8,10H,9H2,1H3
InChIKeyBXKICCICVDQHRH-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.92
Rot. Bonds4

About methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate

methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate (PubChem CID 70684340) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate
PubChem CID70684340
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Namemethyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIInChI=1S/C18H13BrO5/c1-22-18(21)15-10-24-16-6-5-13(8-14(16)17(15)20)23-9-11-3-2-4-12(19)7-11/h2-8,10H,9H2,1H3
InChIKeyBXKICCICVDQHRH-UHFFFAOYSA-N
XLogP3.92
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate?
The IUPAC name of methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate (CID 70684340) is methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate?
The canonical SMILES for methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate is COC(=O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O.
What is the InChIKey of methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate?
The InChIKey is BXKICCICVDQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5/c1-22-18(21)15-10-24-16-6-5-13(8-14(16)17(15)20)23-9-11-3-2-4-12(19)7-11/h2-8,10H,9H2,1H3.
What are the key properties of methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate?
methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate has a molecular weight of 389.20 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate is sourced from PubChem (CID 70684340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).