anthracen-9-yl (2R)-2-methoxy-2-phenylacetate

C23H18O3 — CID 102424980

IUPACanthracen-9-yl (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)Oc1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C23H18O3/c1-25-21(16-9-3-2-4-10-16)23(24)26-22-19-13-7-5-11-17(19)15-18-12-6-8-14-20(18)22/h2-15,21H,1H3/t21-/m1/s1
InChIKeyHKLYKJFSNDQJGJ-OAQYLSRUSA-N
MW342.39 g/mol
LogP5.29
Rot. Bonds4

About anthracen-9-yl (2R)-2-methoxy-2-phenylacetate

anthracen-9-yl (2R)-2-methoxy-2-phenylacetate (PubChem CID 102424980) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is anthracen-9-yl (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Nameanthracen-9-yl (2R)-2-methoxy-2-phenylacetate
PubChem CID102424980
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Nameanthracen-9-yl (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)Oc1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C23H18O3/c1-25-21(16-9-3-2-4-10-16)23(24)26-22-19-13-7-5-11-17(19)15-18-12-6-8-14-20(18)22/h2-15,21H,1H3/t21-/m1/s1
InChIKeyHKLYKJFSNDQJGJ-OAQYLSRUSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-9-yl (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of anthracen-9-yl (2R)-2-methoxy-2-phenylacetate (CID 102424980) is anthracen-9-yl (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for anthracen-9-yl (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for anthracen-9-yl (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)Oc1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of anthracen-9-yl (2R)-2-methoxy-2-phenylacetate?
The InChIKey is HKLYKJFSNDQJGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18O3/c1-25-21(16-9-3-2-4-10-16)23(24)26-22-19-13-7-5-11-17(19)15-18-12-6-8-14-20(18)22/h2-15,21H,1H3/t21-/m1/s1.
What are the key properties of anthracen-9-yl (2R)-2-methoxy-2-phenylacetate?
anthracen-9-yl (2R)-2-methoxy-2-phenylacetate has a molecular weight of 342.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 102424980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).