3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol

C17H15ClO2 — CID 106868904

IUPAC3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
SMILESCc1ccc(COc2cccc(C#CCO)c2)c(Cl)c1
InChIInChI=1S/C17H15ClO2/c1-13-7-8-15(17(18)10-13)12-20-16-6-2-4-14(11-16)5-3-9-19/h2,4,6-8,10-11,19H,9,12H2,1H3
InChIKeyFOEUQWXKLUTWOZ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.57
Rot. Bonds3

About 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol

3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol (PubChem CID 106868904) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
PubChem CID106868904
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
SMILESCc1ccc(COc2cccc(C#CCO)c2)c(Cl)c1
InChIInChI=1S/C17H15ClO2/c1-13-7-8-15(17(18)10-13)12-20-16-6-2-4-14(11-16)5-3-9-19/h2,4,6-8,10-11,19H,9,12H2,1H3
InChIKeyFOEUQWXKLUTWOZ-UHFFFAOYSA-N
XLogP3.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.57
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-[3-[(2,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 61481933
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
CID 139677228
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 106868940
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol (CID 106868904) is 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol is Cc1ccc(COc2cccc(C#CCO)c2)c(Cl)c1.
What is the InChIKey of 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is FOEUQWXKLUTWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-13-7-8-15(17(18)10-13)12-20-16-6-2-4-14(11-16)5-3-9-19/h2,4,6-8,10-11,19H,9,12H2,1H3.
What are the key properties of 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol?
3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 286.76 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106868904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).