ethyl 4-(9-phenylacridin-2-yl)benzoate

C28H21NO2 — CID 132505000

IUPACethyl 4-(9-phenylacridin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3nc4ccccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C28H21NO2/c1-2-31-28(30)21-14-12-19(13-15-21)22-16-17-26-24(18-22)27(20-8-4-3-5-9-20)23-10-6-7-11-25(23)29-26/h3-18H,2H2,1H3
InChIKeyVEGOVKUTKNHOOM-UHFFFAOYSA-N
MW403.48 g/mol
LogP6.90
Rot. Bonds4

About ethyl 4-(9-phenylacridin-2-yl)benzoate

ethyl 4-(9-phenylacridin-2-yl)benzoate (PubChem CID 132505000) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 4-(9-phenylacridin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(9-phenylacridin-2-yl)benzoate
PubChem CID132505000
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-(9-phenylacridin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3nc4ccccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C28H21NO2/c1-2-31-28(30)21-14-12-19(13-15-21)22-16-17-26-24(18-22)27(20-8-4-3-5-9-20)23-10-6-7-11-25(23)29-26/h3-18H,2H2,1H3
InChIKeyVEGOVKUTKNHOOM-UHFFFAOYSA-N
XLogP6.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
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CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-phenylacridin-2-yl)benzoate?
The IUPAC name of ethyl 4-(9-phenylacridin-2-yl)benzoate (CID 132505000) is ethyl 4-(9-phenylacridin-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(9-phenylacridin-2-yl)benzoate?
The canonical SMILES for ethyl 4-(9-phenylacridin-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc3nc4ccccc4c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of ethyl 4-(9-phenylacridin-2-yl)benzoate?
The InChIKey is VEGOVKUTKNHOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2/c1-2-31-28(30)21-14-12-19(13-15-21)22-16-17-26-24(18-22)27(20-8-4-3-5-9-20)23-10-6-7-11-25(23)29-26/h3-18H,2H2,1H3.
What are the key properties of ethyl 4-(9-phenylacridin-2-yl)benzoate?
ethyl 4-(9-phenylacridin-2-yl)benzoate has a molecular weight of 403.48 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-phenylacridin-2-yl)benzoate is sourced from PubChem (CID 132505000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).