1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene

C23H15ClO — CID 72724381

IUPAC1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
SMILESClc1ccc(C#CCOc2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15ClO/c24-22-16-13-20(14-17-22)9-6-18-25-23-11-5-4-10-21(23)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-14,16-17H,18H2
InChIKeyKAIOLUCGZSDZPF-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.17
Rot. Bonds2

About 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene

1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene (PubChem CID 72724381) has the molecular formula C23H15ClO and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
PubChem CID72724381
Molecular FormulaC23H15ClO
Molecular Weight342.83 g/mol
Exact Mass342.08
IUPAC Name1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
SMILESClc1ccc(C#CCOc2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15ClO/c24-22-16-13-20(14-17-22)9-6-18-25-23-11-5-4-10-21(23)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-14,16-17H,18H2
InChIKeyKAIOLUCGZSDZPF-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.17
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

2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 114321429
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
N-[5-chloro-2-(3-phenylprop-2-ynoxy)phenyl]acetamide
CID 11358491
2-methyl-3-(3-phenylprop-2-ynoxy)phenol
CID 62339193
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
N-[[2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339166
3,5-dichloro-2,6-dimethyl-4-(3-phenylprop-2-ynoxy)pyridine
CID 134066957

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene?
The IUPAC name of 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene (CID 72724381) is 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene?
The canonical SMILES for 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene is Clc1ccc(C#CCOc2ccccc2C#Cc2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene?
The InChIKey is KAIOLUCGZSDZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO/c24-22-16-13-20(14-17-22)9-6-18-25-23-11-5-4-10-21(23)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-14,16-17H,18H2.
What are the key properties of 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene?
1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene has a molecular weight of 342.83 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene is sourced from PubChem (CID 72724381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).