2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate

C23H22O5 — CID 163713436

IUPAC2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
SMILESC=CC(=O)OCCCOCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H22O5/c1-2-21(24)27-13-7-12-26-14-15-28-23(25)22-19-10-5-3-8-17(19)16-18-9-4-6-11-20(18)22/h2-6,8-11,16H,1,7,12-15H2
InChIKeyKLGPRGTZKZWDFL-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.29
Rot. Bonds9

About 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate

2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate (PubChem CID 163713436) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
PubChem CID163713436
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
SMILESC=CC(=O)OCCCOCCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H22O5/c1-2-21(24)27-13-7-12-26-14-15-28-23(25)22-19-10-5-3-8-17(19)16-18-9-4-6-11-20(18)22/h2-6,8-11,16H,1,7,12-15H2
InChIKeyKLGPRGTZKZWDFL-UHFFFAOYSA-N
XLogP4.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate?
The IUPAC name of 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate (CID 163713436) is 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate.
What is the SMILES notation for 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate?
The canonical SMILES for 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate is C=CC(=O)OCCCOCCOC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate?
The InChIKey is KLGPRGTZKZWDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-21(24)27-13-7-12-26-14-15-28-23(25)22-19-10-5-3-8-17(19)16-18-9-4-6-11-20(18)22/h2-6,8-11,16H,1,7,12-15H2.
What are the key properties of 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate?
2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate is sourced from PubChem (CID 163713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).