1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene

C21H15BrO — CID 166643085

IUPAC1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
SMILESC#Cc1cc(Br)cc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C21H15BrO/c1-2-16-12-18(14-19(22)13-16)20-10-6-7-11-21(20)23-15-17-8-4-3-5-9-17/h1,3-14H,15H2
InChIKeyHHAWPOGBDLKRGW-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.68
Rot. Bonds4

About 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene

1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene (PubChem CID 166643085) has the molecular formula C21H15BrO and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
PubChem CID166643085
Molecular FormulaC21H15BrO
Molecular Weight363.25 g/mol
Exact Mass362.03
IUPAC Name1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
SMILESC#Cc1cc(Br)cc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C21H15BrO/c1-2-16-12-18(14-19(22)13-16)20-10-6-7-11-21(20)23-15-17-8-4-3-5-9-17/h1,3-14H,15H2
InChIKeyHHAWPOGBDLKRGW-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-(2-phenylmethoxyphenyl)benzonitrile
CID 53220231
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508535
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
4-(2-phenylmethoxyphenyl)furan-2-carboxylic acid
CID 23062503
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
1-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508548
1-iodo-4-[(2-phenylphenoxy)methyl]benzene
CID 65489526
2,3-dimethoxy-5-(2-phenylmethoxyphenyl)phenol
CID 135026155
[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol
CID 102082919
2-chloro-5-(2-phenylmethoxyphenyl)phenol
CID 53221551

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene?
The IUPAC name of 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene (CID 166643085) is 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene?
The canonical SMILES for 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene is C#Cc1cc(Br)cc(-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene?
The InChIKey is HHAWPOGBDLKRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO/c1-2-16-12-18(14-19(22)13-16)20-10-6-7-11-21(20)23-15-17-8-4-3-5-9-17/h1,3-14H,15H2.
What are the key properties of 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene?
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene has a molecular weight of 363.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 166643085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).