1-chloro-3-(3-phenylprop-2-ynoxy)benzene

C15H11ClO — CID 64763813

IUPAC1-chloro-3-(3-phenylprop-2-ynoxy)benzene
SMILESClc1cccc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C15H11ClO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2
InChIKeySMEZVIJMBQUENH-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.77
Rot. Bonds2

About 1-chloro-3-(3-phenylprop-2-ynoxy)benzene

1-chloro-3-(3-phenylprop-2-ynoxy)benzene (PubChem CID 64763813) has the molecular formula C15H11ClO and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-chloro-3-(3-phenylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-(3-phenylprop-2-ynoxy)benzene
PubChem CID64763813
Molecular FormulaC15H11ClO
Molecular Weight242.70 g/mol
Exact Mass242.05
IUPAC Name1-chloro-3-(3-phenylprop-2-ynoxy)benzene
SMILESClc1cccc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C15H11ClO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2
InChIKeySMEZVIJMBQUENH-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.77
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-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
CID 76545370
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
N-[[3-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339674
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107720667
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
CID 72724381
1-[4-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62338863
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-phenylprop-2-ynoxy)benzene?
The IUPAC name of 1-chloro-3-(3-phenylprop-2-ynoxy)benzene (CID 64763813) is 1-chloro-3-(3-phenylprop-2-ynoxy)benzene.
What is the SMILES notation for 1-chloro-3-(3-phenylprop-2-ynoxy)benzene?
The canonical SMILES for 1-chloro-3-(3-phenylprop-2-ynoxy)benzene is Clc1cccc(OCC#Cc2ccccc2)c1.
What is the InChIKey of 1-chloro-3-(3-phenylprop-2-ynoxy)benzene?
The InChIKey is SMEZVIJMBQUENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2.
What are the key properties of 1-chloro-3-(3-phenylprop-2-ynoxy)benzene?
1-chloro-3-(3-phenylprop-2-ynoxy)benzene has a molecular weight of 242.70 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-phenylprop-2-ynoxy)benzene is sourced from PubChem (CID 64763813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).