4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide

C16H18BrNO5 — CID 140834265

IUPAC4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCOc1ccc(C2(C)OC(NC(=O)CCCBr)=C(O)C2=O)cc1
InChIInChI=1S/C16H18BrNO5/c1-16(10-5-7-11(22-2)8-6-10)14(21)13(20)15(23-16)18-12(19)4-3-9-17/h5-8,20H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyDAVHNXKROOIBOU-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.53
Rot. Bonds6

About 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide

4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide (PubChem CID 140834265) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide
PubChem CID140834265
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCOc1ccc(C2(C)OC(NC(=O)CCCBr)=C(O)C2=O)cc1
InChIInChI=1S/C16H18BrNO5/c1-16(10-5-7-11(22-2)8-6-10)14(21)13(20)15(23-16)18-12(19)4-3-9-17/h5-8,20H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyDAVHNXKROOIBOU-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-hydroxy-5-methyl-4-oxo-5-pyridin-3-ylfuran-2-yl)butanamide
CID 140834090
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288
[2-(4-bromobutanoylamino)-5-methyl-4-oxo-5-(1,3-thiazol-2-yl)furan-3-yl] acetate
CID 140834296
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
CID 139257513
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682
4-(4,4-dimethyl-2-oxo-3H-quinolin-1-yl)-N-(4-methoxyphenyl)butanamide
CID 91938677
N-(5-chloro-2-pyridinyl)-4-(4-methoxyphenoxy)butanamide
CID 34134941

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide (CID 140834265) is 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide is COc1ccc(C2(C)OC(NC(=O)CCCBr)=C(O)C2=O)cc1.
What is the InChIKey of 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide?
The InChIKey is DAVHNXKROOIBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-16(10-5-7-11(22-2)8-6-10)14(21)13(20)15(23-16)18-12(19)4-3-9-17/h5-8,20H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide?
4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide has a molecular weight of 384.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide is sourced from PubChem (CID 140834265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).