(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone

C20H16BrNO2 — CID 139998037

IUPAC(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCc1ccc(COc2cccc(C(=O)c3cccnc3Br)c2)cc1
InChIInChI=1S/C20H16BrNO2/c1-14-7-9-15(10-8-14)13-24-17-5-2-4-16(12-17)19(23)18-6-3-11-22-20(18)21/h2-12H,13H2,1H3
InChIKeyNAWATSHCQSOYOO-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.96
Rot. Bonds5

About (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone

(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone (PubChem CID 139998037) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone
PubChem CID139998037
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Name(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCc1ccc(COc2cccc(C(=O)c3cccnc3Br)c2)cc1
InChIInChI=1S/C20H16BrNO2/c1-14-7-9-15(10-8-14)13-24-17-5-2-4-16(12-17)19(23)18-6-3-11-22-20(18)21/h2-12H,13H2,1H3
InChIKeyNAWATSHCQSOYOO-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-pyridinyl)-(3-methoxyphenyl)methanone
CID 139998060
(3-phenylmethoxyphenyl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 139998211
2,2,2-trifluoro-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 83951355
(2-aminophenyl)-(3-phenylmethoxyphenyl)methanone
CID 14903626
[3-[(3-methoxyphenyl)methoxy]phenyl]-[2-(methylamino)-3-pyridinyl]methanone
CID 139998031
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-(4-methylphenyl)ethanone;sulfur monoxide
CID 159572663
(2-chloro-3-pyridinyl)-(3-propoxyphenyl)methanone
CID 139998072
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
3-[(4-methylphenyl)methoxy]pyridine
CID 58445986
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone (CID 139998037) is (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone is Cc1ccc(COc2cccc(C(=O)c3cccnc3Br)c2)cc1.
What is the InChIKey of (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is NAWATSHCQSOYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2/c1-14-7-9-15(10-8-14)13-24-17-5-2-4-16(12-17)19(23)18-6-3-11-22-20(18)21/h2-12H,13H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone?
(2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone has a molecular weight of 382.26 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-[3-[(4-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 139998037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).