3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile

C17H12ClNO2 — CID 102669452

IUPAC3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2C#CCO)c(Cl)c1
InChIInChI=1S/C17H12ClNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2
InChIKeyYPUAZJXGWKDTCB-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.13
Rot. Bonds3

About 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile

3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile (PubChem CID 102669452) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
PubChem CID102669452
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2C#CCO)c(Cl)c1
InChIInChI=1S/C17H12ClNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2
InChIKeyYPUAZJXGWKDTCB-UHFFFAOYSA-N
XLogP3.13
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile (CID 102669452) is 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccccc2C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The InChIKey is YPUAZJXGWKDTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2.
What are the key properties of 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile has a molecular weight of 297.74 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102669452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).