anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H16O3 — CID 172777840

IUPACanthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)Oc1cccc3cc4ccccc4cc13)C2
InChIInChI=1S/C22H16O3/c23-21-16-8-9-17(21)19(12-16)22(24)25-20-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)20/h1-11,16-17,19H,12H2
InChIKeyNVQXRGTZJNVKGU-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.29
Rot. Bonds2

About anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172777840) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameanthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172777840
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Nameanthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)Oc1cccc3cc4ccccc4cc13)C2
InChIInChI=1S/C22H16O3/c23-21-16-8-9-17(21)19(12-16)22(24)25-20-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)20/h1-11,16-17,19H,12H2
InChIKeyNVQXRGTZJNVKGU-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172777840) is anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1C2C=CC1C(C(=O)Oc1cccc3cc4ccccc4cc13)C2.
What is the InChIKey of anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NVQXRGTZJNVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c23-21-16-8-9-17(21)19(12-16)22(24)25-20-7-3-6-15-10-13-4-1-2-5-14(13)11-18(15)20/h1-11,16-17,19H,12H2.
What are the key properties of anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172777840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).