2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate

C33H43FO6 — CID 154596483

About 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate

2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 154596483) has the molecular formula C33H43FO6 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 154596483
• Molecular Formula: C33H43FO6
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(CCCCCCCCC)c(F)c2)ccc1OCC1(C)COC(=O)OC1
• InChI: InChI=1S/C33H43FO6/c1-5-6-7-8-9-10-11-12-25-13-14-27(20-29(25)34)26-15-16-30(28(19-26)17-18-37-31(35)24(2)3)38-21-33(4)22-39-32(36)40-23-33/h13-16,19-20H,2,5-12,17-18,21-23H2,1,3-4H3
• InChIKey: KAERGJQQELNDKN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate (CID 154596483) is 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(CCCCCCCCC)c(F)c2)ccc1OCC1(C)COC(=O)OC1.

What is the InChIKey of 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is KAERGJQQELNDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FO6/c1-5-6-7-8-9-10-11-12-25-13-14-27(20-29(25)34)26-15-16-30(28(19-26)17-18-37-31(35)24(2)3)38-21-33(4)22-39-32(36)40-23-33/h13-16,19-20H,2,5-12,17-18,21-23H2,1,3-4H3.

What are the key properties of 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate?

2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 554.70 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluoro-4-nonylphenyl)-2-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 154596483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).