[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol

C16H13ClO2 — CID 62338839

IUPAC[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
SMILESOCc1ccc(OCC#Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,10,12H2
InChIKeyIGCOLPCQTQICNS-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.26
Rot. Bonds3

About [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol

[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol (PubChem CID 62338839) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
PubChem CID62338839
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
SMILESOCc1ccc(OCC#Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,10,12H2
InChIKeyIGCOLPCQTQICNS-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231
[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
CID 114189997
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342
N-[5-chloro-2-(3-phenylprop-2-ynoxy)phenyl]acetamide
CID 11358491
1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
CID 72724381
4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
CID 22982884
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
[3-chloro-4-(4-methoxybutoxy)phenyl]methanol
CID 115777024
2-[2-chloro-6-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 114321429
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 62379196
[4-(2-bromophenoxy)-3-chlorophenyl]methanol
CID 81152045
[3-chloro-4-(2-ethoxyethoxy)phenyl]methanol
CID 55031367

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol?
The IUPAC name of [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol (CID 62338839) is [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol is OCc1ccc(OCC#Cc2ccccc2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol?
The InChIKey is IGCOLPCQTQICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,10,12H2.
What are the key properties of [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol?
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol has a molecular weight of 272.73 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol is sourced from PubChem (CID 62338839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).