1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene

C18H17BrO — CID 139474548

IUPAC1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene
SMILESCC(C)COc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C18H17BrO/c1-14(2)13-20-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)19/h3-6,8-9,11-12,14H,13H2,1-2H3
InChIKeyDQVMQUAOOIUTRT-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.88
Rot. Bonds3

About 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene

1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene (PubChem CID 139474548) has the molecular formula C18H17BrO and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene
PubChem CID139474548
Molecular FormulaC18H17BrO
Molecular Weight329.24 g/mol
Exact Mass328.05
IUPAC Name1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene
SMILESCC(C)COc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C18H17BrO/c1-14(2)13-20-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)19/h3-6,8-9,11-12,14H,13H2,1-2H3
InChIKeyDQVMQUAOOIUTRT-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.88
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

1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556
1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol
CID 169448096
4-[2-(2-bromophenyl)ethynyl]pyridine
CID 131366975
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
4-[4-(2-methylpropoxy)phenoxy]-N,N-diphenylaniline
CID 58701260
1-bromo-2-(2-methylpropoxysulfanyl)benzene
CID 141269552
N-(4-bromophenyl)-4-(2-methylpropoxy)-N-[4-(2-methylpropoxy)phenyl]aniline
CID 90278077
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
CID 135021566
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
CID 102197588
5-[2-(2-bromophenyl)ethynyl]-2-(3-phenylphenyl)pyridine
CID 150105994

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene (CID 139474548) is 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene is CC(C)COc1ccc(C#Cc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene?
The InChIKey is DQVMQUAOOIUTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO/c1-14(2)13-20-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)19/h3-6,8-9,11-12,14H,13H2,1-2H3.
What are the key properties of 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene?
1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene has a molecular weight of 329.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 139474548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).