naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C22H22O2 — CID 134845280

IUPACnaphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCC(C)C1CC2C=CC1C(C(=O)Oc1ccc3ccccc3c1)=C2
InChIInChI=1S/C22H22O2/c1-14(2)20-11-15-7-10-19(20)21(12-15)22(23)24-18-9-8-16-5-3-4-6-17(16)13-18/h3-10,12-15,19-20H,11H2,1-2H3
InChIKeyOBTFORFUKJTTIY-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.15
Rot. Bonds3

About naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 134845280) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID134845280
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Namenaphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCC(C)C1CC2C=CC1C(C(=O)Oc1ccc3ccccc3c1)=C2
InChIInChI=1S/C22H22O2/c1-14(2)20-11-15-7-10-19(20)21(12-15)22(23)24-18-9-8-16-5-3-4-6-17(16)13-18/h3-10,12-15,19-20H,11H2,1-2H3
InChIKeyOBTFORFUKJTTIY-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 532400
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CID 99640270
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
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bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
naphthalen-2-yl 2-(4-methoxyphenoxy)propanoate
CID 18837899
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
anthracen-2-yl carbonochloridate
CID 88694381
naphthalen-2-yl 5-chloro-2-methoxybenzoate
CID 5036835
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CID 167812440

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 134845280) is naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is CC(C)C1CC2C=CC1C(C(=O)Oc1ccc3ccccc3c1)=C2.
What is the InChIKey of naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is OBTFORFUKJTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-14(2)20-11-15-7-10-19(20)21(12-15)22(23)24-18-9-8-16-5-3-4-6-17(16)13-18/h3-10,12-15,19-20H,11H2,1-2H3.
What are the key properties of naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 134845280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).