[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate

C27H25NO3 — CID 3996616

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H25NO3/c1-19(15-16-20-9-3-2-4-10-20)28-25(29)18-31-27(30)26-23-13-7-5-11-21(23)17-22-12-6-8-14-24(22)26/h2-14,17,19H,15-16,18H2,1H3,(H,28,29)
InChIKeyCHCUHZNAABIBMV-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.29
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate (PubChem CID 3996616) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
PubChem CID3996616
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H25NO3/c1-19(15-16-20-9-3-2-4-10-20)28-25(29)18-31-27(30)26-23-13-7-5-11-21(23)17-22-12-6-8-14-24(22)26/h2-14,17,19H,15-16,18H2,1H3,(H,28,29)
InChIKeyCHCUHZNAABIBMV-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate (CID 3996616) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate?
The InChIKey is CHCUHZNAABIBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-19(15-16-20-9-3-2-4-10-20)28-25(29)18-31-27(30)26-23-13-7-5-11-21(23)17-22-12-6-8-14-24(22)26/h2-14,17,19H,15-16,18H2,1H3,(H,28,29).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 3996616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).