[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C₄₃H₄₀F₃NO₈ — CID 91485549

About [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 91485549) has the molecular formula C₄₃H₄₀F₃NO₈ and a molecular weight of 755.79 g/mol. Its IUPAC name is [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 91485549
• Molecular Formula: C₄₃H₄₀F₃NO₈
• Molecular Weight: 755.79 g/mol
• Exact Mass: 755.27
• IUPAC Name: [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: CCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C(F)(F)F
• InChI: InChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,31,37,50-51H,5,26H2,1-4H3
• InChIKey: FHFFQZMMQJIQCB-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 116.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 91485549) is [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is CCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C(F)(F)F.

What is the InChIKey of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is FHFFQZMMQJIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,31,37,50-51H,5,26H2,1-4H3.

What are the key properties of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 755.79 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91485549 — identifiers, structure, computed properties (public domain)

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