5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one

C22H18O2 — CID 172751699

IUPAC5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESO=C1C2C=CC1C(COc1cccc3cc4ccccc4cc13)C2
InChIInChI=1S/C22H18O2/c23-22-17-8-9-19(22)18(11-17)13-24-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2
InChIKeyKLQJDJZGIPPXOW-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.76
Rot. Bonds3

About 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one

5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172751699) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172751699
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESO=C1C2C=CC1C(COc1cccc3cc4ccccc4cc13)C2
InChIInChI=1S/C22H18O2/c23-22-17-8-9-19(22)18(11-17)13-24-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2
InChIKeyKLQJDJZGIPPXOW-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172785469
naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172749706
9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172832507
1-anthracen-1-ylperoxyanthracene
CID 87977353
1-prop-2-enoxyanthracene
CID 141089148
1-nonoxyanthracene
CID 86193569
anthracen-1-yl formate
CID 22404669
1-iodosulfonyloxyanthracene
CID 174474956
1-(3-phenylsulfanylpropoxy)anthracene
CID 158373238
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172751699) is 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one is O=C1C2C=CC1C(COc1cccc3cc4ccccc4cc13)C2.
What is the InChIKey of 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is KLQJDJZGIPPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c23-22-17-8-9-19(22)18(11-17)13-24-21-7-3-6-16-10-14-4-1-2-5-15(14)12-20(16)21/h1-10,12,17-19H,11,13H2.
What are the key properties of 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 314.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172751699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).