2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid

C29H38FNO3 — CID 129194814

About 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid

2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid (PubChem CID 129194814) has the molecular formula C29H38FNO3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid
• PubChem CID: 129194814
• Molecular Formula: C29H38FNO3
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.28
• IUPAC Name: 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid
• SMILES: C=CCc1c(C)c(CC(=O)O)c(-c2cc(F)c3c(c2C)CCCO3)c(C)c1CN(C)CC(C)C
• InChI: InChI=1S/C29H38FNO3/c1-8-10-21-18(4)24(14-27(32)33)28(20(6)25(21)16-31(7)15-17(2)3)23-13-26(30)29-22(19(23)5)11-9-12-34-29/h8,13,17H,1,9-12,14-16H2,2-7H3,(H,32,33)
• InChIKey: LLOOJAQOBAWTLT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid?

The IUPAC name of 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid (CID 129194814) is 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid.

What is the SMILES notation for 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid?

The canonical SMILES for 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid is C=CCc1c(C)c(CC(=O)O)c(-c2cc(F)c3c(c2C)CCCO3)c(C)c1CN(C)CC(C)C.

What is the InChIKey of 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid?

The InChIKey is LLOOJAQOBAWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO3/c1-8-10-21-18(4)24(14-27(32)33)28(20(6)25(21)16-31(7)15-17(2)3)23-13-26(30)29-22(19(23)5)11-9-12-34-29/h8,13,17H,1,9-12,14-16H2,2-7H3,(H,32,33).

What are the key properties of 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid?

2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid has a molecular weight of 467.63 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]-5-prop-2-enylphenyl]acetic acid is sourced from PubChem (CID 129194814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).