(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H18BrNO3 — CID 112802751

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c(C(=O)N2CC=C(c3ccc(O)cc3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C21H18BrNO3/c1-13-18-12-16(22)4-7-19(18)26-20(13)21(25)23-10-8-15(9-11-23)14-2-5-17(24)6-3-14/h2-8,12,24H,9-11H2,1H3
InChIKeyUMIXEERHPDTLBC-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.14
Rot. Bonds2

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 112802751) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID112802751
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c(C(=O)N2CC=C(c3ccc(O)cc3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C21H18BrNO3/c1-13-18-12-16(22)4-7-19(18)26-20(13)21(25)23-10-8-15(9-11-23)14-2-5-17(24)6-3-14/h2-8,12,24H,9-11H2,1H3
InChIKeyUMIXEERHPDTLBC-UHFFFAOYSA-N
XLogP5.14
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
(5-bromo-2-iodophenyl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802745
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
2-[4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 60516779
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 28880635

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 112802751) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1c(C(=O)N2CC=C(c3ccc(O)cc3)CC2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UMIXEERHPDTLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-13-18-12-16(22)4-7-19(18)26-20(13)21(25)23-10-8-15(9-11-23)14-2-5-17(24)6-3-14/h2-8,12,24H,9-11H2,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 412.28 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 112802751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).