anthracen-1-yl 2-formylbenzoate

C22H14O3 — CID 141425213

IUPACanthracen-1-yl 2-formylbenzoate
SMILESO=Cc1ccccc1C(=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C22H14O3/c23-14-18-8-3-4-10-19(18)22(24)25-21-11-5-9-17-12-15-6-1-2-7-16(15)13-20(17)21/h1-14H
InChIKeyGKIVVSDWNVQTKU-UHFFFAOYSA-N
MW326.35 g/mol
LogP5.02
Rot. Bonds3

About anthracen-1-yl 2-formylbenzoate

anthracen-1-yl 2-formylbenzoate (PubChem CID 141425213) has the molecular formula C22H14O3 and a molecular weight of 326.35 g/mol. Its IUPAC name is anthracen-1-yl 2-formylbenzoate.

Molecular Properties

Compound Nameanthracen-1-yl 2-formylbenzoate
PubChem CID141425213
Molecular FormulaC22H14O3
Molecular Weight326.35 g/mol
Exact Mass326.09
IUPAC Nameanthracen-1-yl 2-formylbenzoate
SMILESO=Cc1ccccc1C(=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C22H14O3/c23-14-18-8-3-4-10-19(18)22(24)25-21-11-5-9-17-12-15-6-1-2-7-16(15)13-20(17)21/h1-14H
InChIKeyGKIVVSDWNVQTKU-UHFFFAOYSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-formylbenzoate?
The IUPAC name of anthracen-1-yl 2-formylbenzoate (CID 141425213) is anthracen-1-yl 2-formylbenzoate.
What is the SMILES notation for anthracen-1-yl 2-formylbenzoate?
The canonical SMILES for anthracen-1-yl 2-formylbenzoate is O=Cc1ccccc1C(=O)Oc1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracen-1-yl 2-formylbenzoate?
The InChIKey is GKIVVSDWNVQTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O3/c23-14-18-8-3-4-10-19(18)22(24)25-21-11-5-9-17-12-15-6-1-2-7-16(15)13-20(17)21/h1-14H.
What are the key properties of anthracen-1-yl 2-formylbenzoate?
anthracen-1-yl 2-formylbenzoate has a molecular weight of 326.35 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-yl 2-formylbenzoate is sourced from PubChem (CID 141425213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).