2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate

C28H34N2O5 — CID 162287920

IUPAC2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate
SMILESCCC1=C(C)C(=C2C(=O)C(c3ccc(N(CC)CCOC(=O)C4CCCC4)cc3O)=C2O)N=C1C
InChIInChI=1S/C28H34N2O5/c1-5-20-16(3)25(29-17(20)4)24-26(32)23(27(24)33)21-12-11-19(15-22(21)31)30(6-2)13-14-35-28(34)18-9-7-8-10-18/h11-12,15,18,31-32H,5-10,13-14H2,1-4H3
InChIKeyLFGYKTCMOKGNOB-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.26
Rot. Bonds8

About 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate

2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate (PubChem CID 162287920) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate
PubChem CID162287920
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate
SMILESCCC1=C(C)C(=C2C(=O)C(c3ccc(N(CC)CCOC(=O)C4CCCC4)cc3O)=C2O)N=C1C
InChIInChI=1S/C28H34N2O5/c1-5-20-16(3)25(29-17(20)4)24-26(32)23(27(24)33)21-12-11-19(15-22(21)31)30(6-2)13-14-35-28(34)18-9-7-8-10-18/h11-12,15,18,31-32H,5-10,13-14H2,1-4H3
InChIKeyLFGYKTCMOKGNOB-UHFFFAOYSA-N
XLogP5.26
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate?
The IUPAC name of 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate (CID 162287920) is 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate.
What is the SMILES notation for 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate?
The canonical SMILES for 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate is CCC1=C(C)C(=C2C(=O)C(c3ccc(N(CC)CCOC(=O)C4CCCC4)cc3O)=C2O)N=C1C.
What is the InChIKey of 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate?
The InChIKey is LFGYKTCMOKGNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-5-20-16(3)25(29-17(20)4)24-26(32)23(27(24)33)21-12-11-19(15-22(21)31)30(6-2)13-14-35-28(34)18-9-7-8-10-18/h11-12,15,18,31-32H,5-10,13-14H2,1-4H3.
What are the key properties of 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate?
2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate is sourced from PubChem (CID 162287920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).