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

C21H16BrNO2 — CID 90576498

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16BrNO2/c22-19-8-5-9-20(15-19)25-13-4-3-12-23-21(24)18-11-10-16-6-1-2-7-17(16)14-18/h1-2,5-11,14-15H,12-13H2,(H,23,24)
InChIKeyPVYJRMZWLAYGEW-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.41
Rot. Bonds4

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

N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide (PubChem CID 90576498) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
PubChem CID90576498
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16BrNO2/c22-19-8-5-9-20(15-19)25-13-4-3-12-23-21(24)18-11-10-16-6-1-2-7-17(16)14-18/h1-2,5-11,14-15H,12-13H2,(H,23,24)
InChIKeyPVYJRMZWLAYGEW-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide (CID 90576498) is N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide is O=C(NCC#CCOc1cccc(Br)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide?
The InChIKey is PVYJRMZWLAYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2/c22-19-8-5-9-20(15-19)25-13-4-3-12-23-21(24)18-11-10-16-6-1-2-7-17(16)14-18/h1-2,5-11,14-15H,12-13H2,(H,23,24).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide is sourced from PubChem (CID 90576498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).