[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

C27H22F6O7 — CID 155262421

About [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 155262421) has the molecular formula C27H22F6O7 and a molecular weight of 572.45 g/mol. Its IUPAC name is [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
• PubChem CID: 155262421
• Molecular Formula: C27H22F6O7
• Molecular Weight: 572.45 g/mol
• Exact Mass: 572.13
• IUPAC Name: [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(OC)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F
• InChI: InChI=1S/C27H22F6O7/c1-13(2)24(34)38-20-9-8-19(23(20)26(28,29)30)37-16-5-4-14-10-18(25(35)39-21(14)12-16)17-7-6-15(36-3)11-22(17)40-27(31,32)33/h4-7,10-12,19-20,23H,1,8-9H2,2-3H3
• InChIKey: IPVUJQRWMCCGQH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (CID 155262421) is [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(OC)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F.

What is the InChIKey of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The InChIKey is IPVUJQRWMCCGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O7/c1-13(2)24(34)38-20-9-8-19(23(20)26(28,29)30)37-16-5-4-14-10-18(25(35)39-21(14)12-16)17-7-6-15(36-3)11-22(17)40-27(31,32)33/h4-7,10-12,19-20,23H,1,8-9H2,2-3H3.

What are the key properties of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 572.45 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155262421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).