[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate

C23H15BrClNO6 — CID 16745580

IUPAC[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate
SMILESCOc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1
InChIInChI=1S/C23H15BrClNO6/c1-23(32-22(29)13-5-8-18(25)26-10-13)20(27)16-11-31-17(9-15(16)19(24)21(23)28)12-3-6-14(30-2)7-4-12/h3-11H,1-2H3
InChIKeySJEFNQKXCAXNHO-UHFFFAOYSA-N
MW516.73 g/mol
LogP4.42
Rot. Bonds4

About [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate

[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate (PubChem CID 16745580) has the molecular formula C23H15BrClNO6 and a molecular weight of 516.73 g/mol. Its IUPAC name is [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate
PubChem CID16745580
Molecular FormulaC23H15BrClNO6
Molecular Weight516.73 g/mol
Exact Mass514.98
IUPAC Name[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate
SMILESCOc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1
InChIInChI=1S/C23H15BrClNO6/c1-23(32-22(29)13-5-8-18(25)26-10-13)20(27)16-11-31-17(9-15(16)19(24)21(23)28)12-3-6-14(30-2)7-4-12/h3-11H,1-2H3
InChIKeySJEFNQKXCAXNHO-UHFFFAOYSA-N
XLogP4.42
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
{[(2-Methoxyphenyl)methyl](methyl)carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 9508008
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 5185679
[2-(4-Methoxyphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 8113870
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2099331
(5-Acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
CID 2428087

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate (CID 16745580) is [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate is COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1.
What is the InChIKey of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is SJEFNQKXCAXNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClNO6/c1-23(32-22(29)13-5-8-18(25)26-10-13)20(27)16-11-31-17(9-15(16)19(24)21(23)28)12-3-6-14(30-2)7-4-12/h3-11H,1-2H3.
What are the key properties of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate?
[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 516.73 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 16745580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).