5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide

C16H14BrNO4 — CID 71802916

IUPAC5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO4/c1-20-12-6-2-3-7-13(12)21-11-5-4-10-18-16(19)14-8-9-15(17)22-14/h2-3,6-9H,10-11H2,1H3,(H,18,19)
InChIKeyLASUUSVKAZMRBG-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.86
Rot. Bonds5

About 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide

5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide (PubChem CID 71802916) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
PubChem CID71802916
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO4/c1-20-12-6-2-3-7-13(12)21-11-5-4-10-18-16(19)14-8-9-15(17)22-14/h2-3,6-9H,10-11H2,1H3,(H,18,19)
InChIKeyLASUUSVKAZMRBG-UHFFFAOYSA-N
XLogP2.86
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
5-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)furan-2-carboxamide
CID 90578147
5-bromo-N-[2-(2-methoxyphenoxy)ethyl]furan-2-carboxamide
CID 51157250
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90575655
5-bromo-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 55580820
N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
CID 91939404
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
CID 90575523
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71802921

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide (CID 71802916) is 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide is COc1ccccc1OCC#CCNC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide?
The InChIKey is LASUUSVKAZMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-20-12-6-2-3-7-13(12)21-11-5-4-10-18-16(19)14-8-9-15(17)22-14/h2-3,6-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide?
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide has a molecular weight of 364.20 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide is sourced from PubChem (CID 71802916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).