ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C25H25NO4 — CID 155343117

IUPACethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1C(=O)C(O)=C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H25NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,22,27H,3-5,14H2,1-2H3
InChIKeyBMOWYUBVARLWFK-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.05
Rot. Bonds6

About ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 155343117) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID155343117
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Nameethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1C(=O)C(O)=C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H25NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,22,27H,3-5,14H2,1-2H3
InChIKeyBMOWYUBVARLWFK-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 155343117) is ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCCCN1C(=O)C(O)=C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BMOWYUBVARLWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,22,27H,3-5,14H2,1-2H3.
What are the key properties of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 155343117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).