[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate

C16H16BrNO5 — CID 90081678

IUPAC[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate
SMILESCC(=O)Oc1c(NC(=O)CCCBr)oc(-c2ccccc2)c1O
InChIInChI=1S/C16H16BrNO5/c1-10(19)22-15-13(21)14(11-6-3-2-4-7-11)23-16(15)18-12(20)8-5-9-17/h2-4,6-7,21H,5,8-9H2,1H3,(H,18,20)
InChIKeyWMGHDBPUNHCDCH-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.69
Rot. Bonds6

About [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate

[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate (PubChem CID 90081678) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate
PubChem CID90081678
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate
SMILESCC(=O)Oc1c(NC(=O)CCCBr)oc(-c2ccccc2)c1O
InChIInChI=1S/C16H16BrNO5/c1-10(19)22-15-13(21)14(11-6-3-2-4-7-11)23-16(15)18-12(20)8-5-9-17/h2-4,6-7,21H,5,8-9H2,1H3,(H,18,20)
InChIKeyWMGHDBPUNHCDCH-UHFFFAOYSA-N
XLogP3.69
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.69
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-[4-hydroxy-5-(3-methoxyphenyl)-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 90081289
[2-benzamido-5-(4-chlorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082257
[2-acetamido-5-(2-chlorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082086
4-bromo-N-[5-(5-chloro-2-fluorophenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 90081408
4-bromo-N-[5-(2,5-dimethoxyphenyl)-4-hydroxy-3-trimethylsilyloxyfuran-2-yl]butanamide
CID 140834121
[2-(ethoxycarbonylamino)-4-hydroxy-5-(3-methoxyphenyl)furan-3-yl] acetate
CID 90082253
[2-acetamido-5-(2,3-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082113
[2-benzamido-5-(3-chloro-4-fluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90082181
4-bromo-N-(4-phenylphenyl)butanamide
CID 45379211
[3-acetyloxy-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-2-yl]carbamic acid
CID 152514048
[2-(benzenesulfonamido)-5-(3,5-difluorophenyl)-4-hydroxyfuran-3-yl] acetate
CID 90081276
[2-(ethoxycarbonylamino)-5-(furan-2-yl)-4-hydroxyfuran-3-yl] acetate
CID 90081391

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate?
The IUPAC name of [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate (CID 90081678) is [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate.
What is the SMILES notation for [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate?
The canonical SMILES for [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate is CC(=O)Oc1c(NC(=O)CCCBr)oc(-c2ccccc2)c1O.
What is the InChIKey of [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate?
The InChIKey is WMGHDBPUNHCDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-10(19)22-15-13(21)14(11-6-3-2-4-7-11)23-16(15)18-12(20)8-5-9-17/h2-4,6-7,21H,5,8-9H2,1H3,(H,18,20).
What are the key properties of [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate?
[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate has a molecular weight of 382.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate is sourced from PubChem (CID 90081678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).