3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene

C21H22O — CID 175695788

IUPAC3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(c2ccccc2)CC(CCc2ccccc2)=C1
InChIInChI=1S/C21H22O/c1-22-21-15-18(13-12-17-8-4-2-5-9-17)14-20(16-21)19-10-6-3-7-11-19/h2-11,15-16,20H,12-14H2,1H3
InChIKeyYHLXXJOHNJDNFF-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.26
Rot. Bonds5

About 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene

3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene (PubChem CID 175695788) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene
PubChem CID175695788
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(c2ccccc2)CC(CCc2ccccc2)=C1
InChIInChI=1S/C21H22O/c1-22-21-15-18(13-12-17-8-4-2-5-9-17)14-20(16-21)19-10-6-3-7-11-19/h2-11,15-16,20H,12-14H2,1H3
InChIKeyYHLXXJOHNJDNFF-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene (CID 175695788) is 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene is COC1=CC(c2ccccc2)CC(CCc2ccccc2)=C1.
What is the InChIKey of 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene?
The InChIKey is YHLXXJOHNJDNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-22-21-15-18(13-12-17-8-4-2-5-9-17)14-20(16-21)19-10-6-3-7-11-19/h2-11,15-16,20H,12-14H2,1H3.
What are the key properties of 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene?
3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene has a molecular weight of 290.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-phenyl-1-(2-phenylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).