4-chloro-1-methoxy-2-(2-phenylethynyl)benzene

C15H11ClO — CID 72711446

IUPAC4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
SMILESCOc1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C15H11ClO/c1-17-15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyGMKSDUWHWSAQFP-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.75
Rot. Bonds1

About 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene

4-chloro-1-methoxy-2-(2-phenylethynyl)benzene (PubChem CID 72711446) has the molecular formula C15H11ClO and a molecular weight of 242.70 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
PubChem CID72711446
Molecular FormulaC15H11ClO
Molecular Weight242.70 g/mol
Exact Mass242.05
IUPAC Name4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
SMILESCOc1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C15H11ClO/c1-17-15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyGMKSDUWHWSAQFP-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.75
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-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63996865
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
CID 139963203
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
CID 138974959
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene?
The IUPAC name of 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene (CID 72711446) is 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene?
The canonical SMILES for 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene is COc1ccc(Cl)cc1C#Cc1ccccc1.
What is the InChIKey of 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene?
The InChIKey is GMKSDUWHWSAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO/c1-17-15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3.
What are the key properties of 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene?
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene has a molecular weight of 242.70 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 72711446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).