[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate

C22H14BrNO5 — CID 1185774

IUPAC[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1
InChIInChI=1S/C22H14BrNO5/c1-13-3-2-4-16(7-13)28-20-12-27-19-9-17(5-6-18(19)21(20)25)29-22(26)14-8-15(23)11-24-10-14/h2-12H,1H3
InChIKeyLLSXYFJOCGQBQY-UHFFFAOYSA-N
MW452.26 g/mol
LogP5.27
Rot. Bonds4

About [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate (PubChem CID 1185774) has the molecular formula C22H14BrNO5 and a molecular weight of 452.26 g/mol. Its IUPAC name is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
PubChem CID1185774
Molecular FormulaC22H14BrNO5
Molecular Weight452.26 g/mol
Exact Mass451.01
IUPAC Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1
InChIInChI=1S/C22H14BrNO5/c1-13-3-2-4-16(7-13)28-20-12-27-19-9-17(5-6-18(19)21(20)25)29-22(26)14-8-15(23)11-24-10-14/h2-12H,1H3
InChIKeyLLSXYFJOCGQBQY-UHFFFAOYSA-N
XLogP5.27
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240868
[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
CID 2245682
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate (CID 1185774) is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate is Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1.
What is the InChIKey of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is LLSXYFJOCGQBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO5/c1-13-3-2-4-16(7-13)28-20-12-27-19-9-17(5-6-18(19)21(20)25)29-22(26)14-8-15(23)11-24-10-14/h2-12H,1H3.
What are the key properties of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate?
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 452.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 1185774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).