ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate

C31H29ClFNO4 — CID 90852947

About ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate

ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 90852947) has the molecular formula C31H29ClFNO4 and a molecular weight of 534.03 g/mol. Its IUPAC name is ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
• PubChem CID: 90852947
• Molecular Formula: C31H29ClFNO4
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.18
• IUPAC Name: ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
• SMILES: CCOC(=O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C31H29ClFNO4/c1-2-37-31(36)22-15-21(16-25(17-22)34-14-4-7-30(34)35)26-5-3-6-27(26)28-18-23(32)10-13-29(28)38-19-20-8-11-24(33)12-9-20/h8-13,15-18H,2-7,14,19H2,1H3
• InChIKey: DLENMPRQLNXFKE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The IUPAC name of ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate (CID 90852947) is ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The canonical SMILES for ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate is CCOC(=O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc(N2CCCC2=O)c1.

What is the InChIKey of ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The InChIKey is DLENMPRQLNXFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO4/c1-2-37-31(36)22-15-21(16-25(17-22)34-14-4-7-30(34)35)26-5-3-6-27(26)28-18-23(32)10-13-29(28)38-19-20-8-11-24(33)12-9-20/h8-13,15-18H,2-7,14,19H2,1H3.

What are the key properties of ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate?

ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 534.03 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 90852947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).