7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene

C21H22O — CID 174755759

IUPAC7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
SMILESCOCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3
InChIInChI=1S/C21H22O/c1-22-14-13-16-6-4-8-19-18(16)11-12-20-17-7-3-2-5-15(17)9-10-21(19)20/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3
InChIKeyWEBWXPISSUTAFM-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.08
Rot. Bonds3

About 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene

7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene (PubChem CID 174755759) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
PubChem CID174755759
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
SMILESCOCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3
InChIInChI=1S/C21H22O/c1-22-14-13-16-6-4-8-19-18(16)11-12-20-17-7-3-2-5-15(17)9-10-21(19)20/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3
InChIKeyWEBWXPISSUTAFM-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene (CID 174755759) is 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene is COCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.
What is the InChIKey of 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene?
The InChIKey is WEBWXPISSUTAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-22-14-13-16-6-4-8-19-18(16)11-12-20-17-7-3-2-5-15(17)9-10-21(19)20/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3.
What are the key properties of 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene?
7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene has a molecular weight of 290.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174755759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).