3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol

C17H14ClFO2 — CID 114857333

IUPAC3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ccc(Cl)cc2F)c(C#CCO)c1
InChIInChI=1S/C17H14ClFO2/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-5-6-15(18)10-16(14)19/h4-7,9-10,20H,8,11H2,1H3
InChIKeySPBZDDUIQSXQQI-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.71
Rot. Bonds3

About 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol

3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol (PubChem CID 114857333) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
PubChem CID114857333
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ccc(Cl)cc2F)c(C#CCO)c1
InChIInChI=1S/C17H14ClFO2/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-5-6-15(18)10-16(14)19/h4-7,9-10,20H,8,11H2,1H3
InChIKeySPBZDDUIQSXQQI-UHFFFAOYSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.71
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-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
3-[5-methyl-2-[(3-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60800065
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396
(NZ)-N-[1-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]ethylidene]hydroxylamine
CID 114849667
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol (CID 114857333) is 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol is Cc1ccc(OCc2ccc(Cl)cc2F)c(C#CCO)c1.
What is the InChIKey of 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol?
The InChIKey is SPBZDDUIQSXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-5-6-15(18)10-16(14)19/h4-7,9-10,20H,8,11H2,1H3.
What are the key properties of 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol?
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol has a molecular weight of 304.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114857333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).