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

C28H27ClFNO5S — CID 90849175

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

ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate (PubChem CID 90849175) has the molecular formula C28H27ClFNO5S and a molecular weight of 544.04 g/mol. Its IUPAC name is ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate
• PubChem CID: 90849175
• Molecular Formula: C28H27ClFNO5S
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.13
• IUPAC Name: ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate
• SMILES: CCOC(=O)c1cc(NS(C)(=O)=O)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1
• InChI: InChI=1S/C28H27ClFNO5S/c1-3-35-28(32)20-13-19(14-23(15-20)31-37(2,33)34)24-5-4-6-25(24)26-16-21(29)9-12-27(26)36-17-18-7-10-22(30)11-8-18/h7-16,31H,3-6,17H2,1-2H3
• InChIKey: ZJXCCUFIDGOZFB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(methanesulfonamido)benzoate?

The IUPAC name of ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate (CID 90849175) is ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate.

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

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

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

The InChIKey is ZJXCCUFIDGOZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO5S/c1-3-35-28(32)20-13-19(14-23(15-20)31-37(2,33)34)24-5-4-6-25(24)26-16-21(29)9-12-27(26)36-17-18-7-10-22(30)11-8-18/h7-16,31H,3-6,17H2,1-2H3.

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

ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate has a molecular weight of 544.04 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(methanesulfonamido)benzoate is sourced from PubChem (CID 90849175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).