2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid

C29H36FNO5 — CID 129194794

About 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid

2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid (PubChem CID 129194794) has the molecular formula C29H36FNO5 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid
• PubChem CID: 129194794
• Molecular Formula: C29H36FNO5
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.26
• IUPAC Name: 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid
• SMILES: Cc1c(-c2c(C)c(CN(C)C3CCOCC3)c(CC=O)c(C)c2CC(=O)O)cc(F)c2c1CCCO2
• InChI: InChI=1S/C29H36FNO5/c1-17-21(7-10-32)25(16-31(4)20-8-12-35-13-9-20)19(3)28(24(17)15-27(33)34)23-14-26(30)29-22(18(23)2)6-5-11-36-29/h10,14,20H,5-9,11-13,15-16H2,1-4H3,(H,33,34)
• InChIKey: ZSHRNUXGUODAEH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid?

The IUPAC name of 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid (CID 129194794) is 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]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(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid?

The canonical SMILES for 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid is Cc1c(-c2c(C)c(CN(C)C3CCOCC3)c(CC=O)c(C)c2CC(=O)O)cc(F)c2c1CCCO2.

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

The InChIKey is ZSHRNUXGUODAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO5/c1-17-21(7-10-32)25(16-31(4)20-8-12-35-13-9-20)19(3)28(24(17)15-27(33)34)23-14-26(30)29-22(18(23)2)6-5-11-36-29/h10,14,20H,5-9,11-13,15-16H2,1-4H3,(H,33,34).

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

2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-4-[[methyl(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid has a molecular weight of 497.61 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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(oxan-4-yl)amino]methyl]-5-(2-oxoethyl)phenyl]acetic acid is sourced from PubChem (CID 129194794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).