4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

C21H26BrNO3 — CID 58369554

IUPAC4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCOc1ccc(OCC2(Cc3c(C)[nH]c(=O)c(C(C)C)c3Br)CC2)cc1
InChIInChI=1S/C21H26BrNO3/c1-13(2)18-19(22)17(14(3)23-20(18)24)11-21(9-10-21)12-26-16-7-5-15(25-4)6-8-16/h5-8,13H,9-12H2,1-4H3,(H,23,24)
InChIKeyABKKKSZOYCLMSD-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.98
Rot. Bonds7

About 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (PubChem CID 58369554) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
PubChem CID58369554
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCOc1ccc(OCC2(Cc3c(C)[nH]c(=O)c(C(C)C)c3Br)CC2)cc1
InChIInChI=1S/C21H26BrNO3/c1-13(2)18-19(22)17(14(3)23-20(18)24)11-21(9-10-21)12-26-16-7-5-15(25-4)6-8-16/h5-8,13H,9-12H2,1-4H3,(H,23,24)
InChIKeyABKKKSZOYCLMSD-UHFFFAOYSA-N
XLogP4.98
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (CID 58369554) is 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is COc1ccc(OCC2(Cc3c(C)[nH]c(=O)c(C(C)C)c3Br)CC2)cc1.
What is the InChIKey of 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The InChIKey is ABKKKSZOYCLMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-13(2)18-19(22)17(14(3)23-20(18)24)11-21(9-10-21)12-26-16-7-5-15(25-4)6-8-16/h5-8,13H,9-12H2,1-4H3,(H,23,24).
What are the key properties of 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one has a molecular weight of 420.35 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 58369554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).