ethyl 2-anthracen-9-yl-2-benzamidoacetate

C25H21NO3 — CID 72737303

IUPACethyl 2-anthracen-9-yl-2-benzamidoacetate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H21NO3/c1-2-29-25(28)23(26-24(27)17-10-4-3-5-11-17)22-20-14-8-6-12-18(20)16-19-13-7-9-15-21(19)22/h3-16,23H,2H2,1H3,(H,26,27)
InChIKeyKGDXBRHNJAHQBW-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.03
Rot. Bonds5

About ethyl 2-anthracen-9-yl-2-benzamidoacetate

ethyl 2-anthracen-9-yl-2-benzamidoacetate (PubChem CID 72737303) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-anthracen-9-yl-2-benzamidoacetate.

Molecular Properties

Compound Nameethyl 2-anthracen-9-yl-2-benzamidoacetate
PubChem CID72737303
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Nameethyl 2-anthracen-9-yl-2-benzamidoacetate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H21NO3/c1-2-29-25(28)23(26-24(27)17-10-4-3-5-11-17)22-20-14-8-6-12-18(20)16-19-13-7-9-15-21(19)22/h3-16,23H,2H2,1H3,(H,26,27)
InChIKeyKGDXBRHNJAHQBW-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anthracen-9-yl-2-benzamidoacetate?
The IUPAC name of ethyl 2-anthracen-9-yl-2-benzamidoacetate (CID 72737303) is ethyl 2-anthracen-9-yl-2-benzamidoacetate.
What is the SMILES notation for ethyl 2-anthracen-9-yl-2-benzamidoacetate?
The canonical SMILES for ethyl 2-anthracen-9-yl-2-benzamidoacetate is CCOC(=O)C(NC(=O)c1ccccc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl 2-anthracen-9-yl-2-benzamidoacetate?
The InChIKey is KGDXBRHNJAHQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-29-25(28)23(26-24(27)17-10-4-3-5-11-17)22-20-14-8-6-12-18(20)16-19-13-7-9-15-21(19)22/h3-16,23H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 2-anthracen-9-yl-2-benzamidoacetate?
ethyl 2-anthracen-9-yl-2-benzamidoacetate has a molecular weight of 383.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anthracen-9-yl-2-benzamidoacetate is sourced from PubChem (CID 72737303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).