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

C17H15ClO2 — CID 63214756

IUPAC3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO2/c1-13-11-14(3-2-10-19)6-9-17(13)20-12-15-4-7-16(18)8-5-15/h4-9,11,19H,10,12H2,1H3
InChIKeyJFWPWQOMIQWSBK-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.57
Rot. Bonds3

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

3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol (PubChem CID 63214756) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
PubChem CID63214756
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO2/c1-13-11-14(3-2-10-19)6-9-17(13)20-12-15-4-7-16(18)8-5-15/h4-9,11,19H,10,12H2,1H3
InChIKeyJFWPWQOMIQWSBK-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol (CID 63214756) is 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The InChIKey is JFWPWQOMIQWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-13-11-14(3-2-10-19)6-9-17(13)20-12-15-4-7-16(18)8-5-15/h4-9,11,19H,10,12H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]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-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63214756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).