6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile

C23H14Br2N2O3 — CID 170925153

IUPAC6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2cc3cc(Br)ccc3oc2=O)cc(-c2cccc(Br)c2)c1C#N
InChIInChI=1S/C23H14Br2N2O3/c1-2-29-22-19(12-26)17(13-4-3-5-15(24)8-13)11-20(27-22)18-10-14-9-16(25)6-7-21(14)30-23(18)28/h3-11H,2H2,1H3
InChIKeyRVSYWRNYIHRAOA-UHFFFAOYSA-N
MW526.18 g/mol
LogP6.32
Rot. Bonds4

About 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile

6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile (PubChem CID 170925153) has the molecular formula C23H14Br2N2O3 and a molecular weight of 526.18 g/mol. Its IUPAC name is 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile
PubChem CID170925153
Molecular FormulaC23H14Br2N2O3
Molecular Weight526.18 g/mol
Exact Mass523.94
IUPAC Name6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2cc3cc(Br)ccc3oc2=O)cc(-c2cccc(Br)c2)c1C#N
InChIInChI=1S/C23H14Br2N2O3/c1-2-29-22-19(12-26)17(13-4-3-5-15(24)8-13)11-20(27-22)18-10-14-9-16(25)6-7-21(14)30-23(18)28/h3-11H,2H2,1H3
InChIKeyRVSYWRNYIHRAOA-UHFFFAOYSA-N
XLogP6.32
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.18
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-3-(2-quinolyl)coumarin
CID 23820331
2-Amino-6-(6-bromo-2-oxochromen-3-yl)-4-(6-methyl-2-oxochromen-4-yl)pyridine-3-carbonitrile
CID 155812301
3-[4-[4-[2,6-Bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one
CID 155814350
3-[4-[4-[2,6-Bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one
CID 155814358
Methyl 6-[2-benzyloxy-5-bromophenethyl]-2-methoxy-3-pyridinecarboxylate
CID 18973830
Sodium 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
CID 23664877
Sodium 6-{5'-bromo-2'-[(2-methyl-2-propen-1-yl)oxy]-2-biphenylyl}-2-pyridinecarboxylate
CID 23684375
Sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23689714
6-[2-[5-Bromo-2-[(2-methylcyclopropyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974027
6-[2-(5-Bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
CID 58974028
Methyl 6-{5'-bromo-2'-[(2-methylbutyl)oxy]-2-biphenylyl}-2-pyridinecarboxylate
CID 58974033
6-[2-[5-Bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974043

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile?
The IUPAC name of 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile (CID 170925153) is 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile?
The canonical SMILES for 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile is CCOc1nc(-c2cc3cc(Br)ccc3oc2=O)cc(-c2cccc(Br)c2)c1C#N.
What is the InChIKey of 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile?
The InChIKey is RVSYWRNYIHRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2N2O3/c1-2-29-22-19(12-26)17(13-4-3-5-15(24)8-13)11-20(27-22)18-10-14-9-16(25)6-7-21(14)30-23(18)28/h3-11H,2H2,1H3.
What are the key properties of 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile?
6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile has a molecular weight of 526.18 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2-oxochromen-3-yl)-4-(3-bromophenyl)-2-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 170925153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).