methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate

C18H16O2 — CID 10890735

IUPACmethyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)17-7-5-4-6-15(17)8-9-18(19)20-3/h4-7,10-12H,1-3H3
InChIKeyUENWGVNKOXNAEC-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.49
Rot. Bonds1

About methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate

methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate (PubChem CID 10890735) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate
PubChem CID10890735
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namemethyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)17-7-5-4-6-15(17)8-9-18(19)20-3/h4-7,10-12H,1-3H3
InChIKeyUENWGVNKOXNAEC-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate (CID 10890735) is methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate is COC(=O)C#Cc1ccccc1-c1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate?
The InChIKey is UENWGVNKOXNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)17-7-5-4-6-15(17)8-9-18(19)20-3/h4-7,10-12H,1-3H3.
What are the key properties of methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate?
methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate has a molecular weight of 264.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,5-dimethylphenyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 10890735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).