N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide

C20H20BrNO3 — CID 90576459

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO3/c1-15(2)25-18-10-8-16(9-11-18)20(23)22-12-3-4-13-24-19-7-5-6-17(21)14-19/h5-11,14-15H,12-13H2,1-2H3,(H,22,23)
InChIKeyUOCKPPQLXYDGBH-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.05
Rot. Bonds6

About N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide

N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide (PubChem CID 90576459) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
PubChem CID90576459
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO3/c1-15(2)25-18-10-8-16(9-11-18)20(23)22-12-3-4-13-24-19-7-5-6-17(21)14-19/h5-11,14-15H,12-13H2,1-2H3,(H,22,23)
InChIKeyUOCKPPQLXYDGBH-UHFFFAOYSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.05
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]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
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]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide (CID 90576459) is N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCC#CCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide?
The InChIKey is UOCKPPQLXYDGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-15(2)25-18-10-8-16(9-11-18)20(23)22-12-3-4-13-24-19-7-5-6-17(21)14-19/h5-11,14-15H,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide has a molecular weight of 402.29 g/mol, XLogP of 4.05, 6 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]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 90576459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).