N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide

C15H12BrNO3 — CID 90576539

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccco1
InChIInChI=1S/C15H12BrNO3/c16-12-5-3-6-13(11-12)19-9-2-1-8-17-15(18)14-7-4-10-20-14/h3-7,10-11H,8-9H2,(H,17,18)
InChIKeyMZSMXAVUHKYDNB-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.85
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide

N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide (PubChem CID 90576539) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
PubChem CID90576539
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccco1
InChIInChI=1S/C15H12BrNO3/c16-12-5-3-6-13(11-12)19-9-2-1-8-17-15(18)14-7-4-10-20-14/h3-7,10-11H,8-9H2,(H,17,18)
InChIKeyMZSMXAVUHKYDNB-UHFFFAOYSA-N
XLogP2.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 90576628
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide (CID 90576539) is N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide is O=C(NCC#CCOc1cccc(Br)c1)c1ccco1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide?
The InChIKey is MZSMXAVUHKYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-12-5-3-6-13(11-12)19-9-2-1-8-17-15(18)14-7-4-10-20-14/h3-7,10-11H,8-9H2,(H,17,18).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide has a molecular weight of 334.17 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide is sourced from PubChem (CID 90576539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).