1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene

C15H10Cl2O — CID 172879733

IUPAC1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
SMILESC#Cc1ccc(OC)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H10Cl2O/c1-3-10-4-7-15(18-2)12(8-10)11-5-6-13(16)14(17)9-11/h1,4-9H,2H3
InChIKeyAXCQTZIIQANGLK-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.65
Rot. Bonds2

About 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene

1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene (PubChem CID 172879733) has the molecular formula C15H10Cl2O and a molecular weight of 277.15 g/mol. Its IUPAC name is 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
PubChem CID172879733
Molecular FormulaC15H10Cl2O
Molecular Weight277.15 g/mol
Exact Mass276.01
IUPAC Name1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
SMILESC#Cc1ccc(OC)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H10Cl2O/c1-3-10-4-7-15(18-2)12(8-10)11-5-6-13(16)14(17)9-11/h1,4-9H,2H3
InChIKeyAXCQTZIIQANGLK-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene?
The IUPAC name of 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene (CID 172879733) is 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene is C#Cc1ccc(OC)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene?
The InChIKey is AXCQTZIIQANGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O/c1-3-10-4-7-15(18-2)12(8-10)11-5-6-13(16)14(17)9-11/h1,4-9H,2H3.
What are the key properties of 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene?
1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene has a molecular weight of 277.15 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene is sourced from PubChem (CID 172879733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).