ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate

C28H36FN3O4 — CID 126585221

About ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate

ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate (PubChem CID 126585221) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate
• PubChem CID: 126585221
• Molecular Formula: C28H36FN3O4
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.27
• IUPAC Name: ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate
• SMILES: CCOC(=O)CCc1cccc(OC/C(N)=C(\C2=CCCC2(C)C)N(N)c2cc(OC)ccc2F)c1
• InChI: InChI=1S/C28H36FN3O4/c1-5-35-26(33)14-11-19-8-6-9-21(16-19)36-18-24(30)27(22-10-7-15-28(22,2)3)32(31)25-17-20(34-4)12-13-23(25)29/h6,8-10,12-13,16-17H,5,7,11,14-15,18,30-31H2,1-4H3/b27-24-
• InChIKey: QVEPYFDJQADZTD-PNHLSOANSA-N
• XLogP: 5.01
• TPSA: 100.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate (CID 126585221) is ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate is CCOC(=O)CCc1cccc(OC/C(N)=C(\C2=CCCC2(C)C)N(N)c2cc(OC)ccc2F)c1.

What is the InChIKey of ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate?

The InChIKey is QVEPYFDJQADZTD-PNHLSOANSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-5-35-26(33)14-11-19-8-6-9-21(16-19)36-18-24(30)27(22-10-7-15-28(22,2)3)32(31)25-17-20(34-4)12-13-23(25)29/h6,8-10,12-13,16-17H,5,7,11,14-15,18,30-31H2,1-4H3/b27-24-.

What are the key properties of ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate?

ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate has a molecular weight of 497.61 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(Z)-2-amino-3-(N-amino-2-fluoro-5-methoxyanilino)-3-(5,5-dimethylcyclopenten-1-yl)prop-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 126585221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).