[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate

C32H29FO7 — CID 170075434

About [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate

[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate (PubChem CID 170075434) has the molecular formula C32H29FO7 and a molecular weight of 544.58 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate
• PubChem CID: 170075434
• Molecular Formula: C32H29FO7
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.19
• IUPAC Name: [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)COc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC)c3)cc2F)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C32H29FO7/c1-18(2)26(34)17-38-27-12-10-23(16-30(27)40-32(36)20(5)6)24-11-8-21(14-25(24)33)22-9-13-28(29(15-22)37-7)39-31(35)19(3)4/h8-16H,1,3,5,17H2,2,4,6-7H3
• InChIKey: MAVHWUSFHIXTON-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate (CID 170075434) is [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)COc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC)c3)cc2F)cc1OC(=O)C(=C)C.

What is the InChIKey of [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate?

The InChIKey is MAVHWUSFHIXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FO7/c1-18(2)26(34)17-38-27-12-10-23(16-30(27)40-32(36)20(5)6)24-11-8-21(14-25(24)33)22-9-13-28(29(15-22)37-7)39-31(35)19(3)4/h8-16H,1,3,5,17H2,2,4,6-7H3.

What are the key properties of [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate?

[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 544.58 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170075434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).