2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene

C22H22O — CID 143376296

IUPAC2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OCc2ccc(-c3ccc(C)cc3)cc2)C=C1
InChIInChI=1S/C22H22O/c1-17-4-3-5-22(15-8-17)23-16-19-9-13-21(14-10-19)20-11-6-18(2)7-12-20/h4-15H,3,16H2,1-2H3
InChIKeyILMWORDAAGADIC-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.97
Rot. Bonds4

About 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene

2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene (PubChem CID 143376296) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene
PubChem CID143376296
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OCc2ccc(-c3ccc(C)cc3)cc2)C=C1
InChIInChI=1S/C22H22O/c1-17-4-3-5-22(15-8-17)23-16-19-9-13-21(14-10-19)20-11-6-18(2)7-12-20/h4-15H,3,16H2,1-2H3
InChIKeyILMWORDAAGADIC-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene?
The IUPAC name of 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene (CID 143376296) is 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene is CC1=CCC=C(OCc2ccc(-c3ccc(C)cc3)cc2)C=C1.
What is the InChIKey of 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene?
The InChIKey is ILMWORDAAGADIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-17-4-3-5-22(15-8-17)23-16-19-9-13-21(14-10-19)20-11-6-18(2)7-12-20/h4-15H,3,16H2,1-2H3.
What are the key properties of 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene?
2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene has a molecular weight of 302.42 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143376296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).