2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene

C18H18O — CID 167525314

IUPAC2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
SMILESCC#Cc1cc(C)c(-c2ccccc2OC)c(C)c1
InChIInChI=1S/C18H18O/c1-5-8-15-11-13(2)18(14(3)12-15)16-9-6-7-10-17(16)19-4/h6-7,9-12H,1-4H3
InChIKeyWJICSPIJVBLTMI-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.35
Rot. Bonds2

About 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene

2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene (PubChem CID 167525314) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
PubChem CID167525314
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
SMILESCC#Cc1cc(C)c(-c2ccccc2OC)c(C)c1
InChIInChI=1S/C18H18O/c1-5-8-15-11-13(2)18(14(3)12-15)16-9-6-7-10-17(16)19-4/h6-7,9-12H,1-4H3
InChIKeyWJICSPIJVBLTMI-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene?
The IUPAC name of 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene (CID 167525314) is 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene.
What is the SMILES notation for 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene?
The canonical SMILES for 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene is CC#Cc1cc(C)c(-c2ccccc2OC)c(C)c1.
What is the InChIKey of 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene?
The InChIKey is WJICSPIJVBLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-5-8-15-11-13(2)18(14(3)12-15)16-9-6-7-10-17(16)19-4/h6-7,9-12H,1-4H3.
What are the key properties of 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene?
2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene has a molecular weight of 250.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene is sourced from PubChem (CID 167525314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).