(2-phenylphenyl) 5-bromopyridine-3-carboxylate

C18H12BrNO2 — CID 2402613

IUPAC(2-phenylphenyl) 5-bromopyridine-3-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C18H12BrNO2/c19-15-10-14(11-20-12-15)18(21)22-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-12H
InChIKeySIRGMQKIJDOJDE-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.73
Rot. Bonds3

About (2-phenylphenyl) 5-bromopyridine-3-carboxylate

(2-phenylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 2402613) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2-phenylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(2-phenylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID2402613
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name(2-phenylphenyl) 5-bromopyridine-3-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C18H12BrNO2/c19-15-10-14(11-20-12-15)18(21)22-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-12H
InChIKeySIRGMQKIJDOJDE-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
(2-phenylphenoxy)carbonylsulfonylformic acid
CID 54171746
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (2-phenylphenyl) 5-bromopyridine-3-carboxylate (CID 2402613) is (2-phenylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (2-phenylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (2-phenylphenyl) 5-bromopyridine-3-carboxylate is O=C(Oc1ccccc1-c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of (2-phenylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is SIRGMQKIJDOJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c19-15-10-14(11-20-12-15)18(21)22-17-9-5-4-8-16(17)13-6-2-1-3-7-13/h1-12H.
What are the key properties of (2-phenylphenyl) 5-bromopyridine-3-carboxylate?
(2-phenylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).