2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide

C22H16BrNO2 — CID 174760803

IUPAC2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2Br)c1
InChIInChI=1S/C22H16BrNO2/c1-2-16-9-6-10-18(13-16)24-22(25)20-12-11-19(14-21(20)23)26-15-17-7-4-3-5-8-17/h1,3-14H,15H2,(H,24,25)
InChIKeyOBNCJVWJYCMTLR-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.26
Rot. Bonds5

About 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide

2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide (PubChem CID 174760803) has the molecular formula C22H16BrNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide
PubChem CID174760803
Molecular FormulaC22H16BrNO2
Molecular Weight406.28 g/mol
Exact Mass405.04
IUPAC Name2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2Br)c1
InChIInChI=1S/C22H16BrNO2/c1-2-16-9-6-10-18(13-16)24-22(25)20-12-11-19(14-21(20)23)26-15-17-7-4-3-5-8-17/h1,3-14H,15H2,(H,24,25)
InChIKeyOBNCJVWJYCMTLR-UHFFFAOYSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.26
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-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
N-(3-ethylphenyl)-2,4-bis(phenylmethoxy)benzamide
CID 69249899
N-(3-fluorophenyl)-2,4-bis(phenylmethoxy)benzamide
CID 69250543
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
CID 47278272
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
4-bromo-N-(3-chlorophenyl)-2-phenylmethoxybenzamide
CID 11327512
3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 78779054

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide?
The IUPAC name of 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide (CID 174760803) is 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide.
What is the SMILES notation for 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide?
The canonical SMILES for 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide is C#Cc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2Br)c1.
What is the InChIKey of 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide?
The InChIKey is OBNCJVWJYCMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO2/c1-2-16-9-6-10-18(13-16)24-22(25)20-12-11-19(14-21(20)23)26-15-17-7-4-3-5-8-17/h1,3-14H,15H2,(H,24,25).
What are the key properties of 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide?
2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide has a molecular weight of 406.28 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethynylphenyl)-4-phenylmethoxybenzamide is sourced from PubChem (CID 174760803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).