6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid

C30H28F3NO6 — CID 123178794

About 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid

6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid (PubChem CID 123178794) has the molecular formula C30H28F3NO6 and a molecular weight of 555.55 g/mol. Its IUPAC name is 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
• PubChem CID: 123178794
• Molecular Formula: C30H28F3NO6
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.19
• IUPAC Name: 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
• SMILES: COc1cccc(C(C)NCCOc2cc(-c3cc(C)c4oc(C(=O)O)c(C)c(=O)c4c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C30H28F3NO6/c1-16-10-20(14-25-26(35)17(2)28(29(36)37)40-27(16)25)21-11-22(30(31,32)33)15-24(13-21)39-9-8-34-18(3)19-6-5-7-23(12-19)38-4/h5-7,10-15,18,34H,8-9H2,1-4H3,(H,36,37)
• InChIKey: FEPKOAJTMCKMGR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid?

The IUPAC name of 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid (CID 123178794) is 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid is COc1cccc(C(C)NCCOc2cc(-c3cc(C)c4oc(C(=O)O)c(C)c(=O)c4c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid?

The InChIKey is FEPKOAJTMCKMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO6/c1-16-10-20(14-25-26(35)17(2)28(29(36)37)40-27(16)25)21-11-22(30(31,32)33)15-24(13-21)39-9-8-34-18(3)19-6-5-7-23(12-19)38-4/h5-7,10-15,18,34H,8-9H2,1-4H3,(H,36,37).

What are the key properties of 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid?

6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid has a molecular weight of 555.55 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 123178794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).