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

C32H42FNO4 — CID 129195595

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

2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid (PubChem CID 129195595) has the molecular formula C32H42FNO4 and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid
• PubChem CID: 129195595
• Molecular Formula: C32H42FNO4
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid
• SMILES: Cc1c(-c2c(C)c(CN(C)C3CCCC(C)(C)C3)c(CC=O)c(C)c2CC(=O)O)cc(F)c2c1CCCO2
• InChI: InChI=1S/C32H42FNO4/c1-19-23(11-13-35)27(18-34(6)22-9-7-12-32(4,5)17-22)21(3)30(26(19)16-29(36)37)25-15-28(33)31-24(20(25)2)10-8-14-38-31/h13,15,22H,7-12,14,16-18H2,1-6H3,(H,36,37)
• InChIKey: HWHHHJMJASKPQE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid (CID 129195595) is 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid?

The canonical SMILES for 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid is Cc1c(-c2c(C)c(CN(C)C3CCCC(C)(C)C3)c(CC=O)c(C)c2CC(=O)O)cc(F)c2c1CCCO2.

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

The InChIKey is HWHHHJMJASKPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FNO4/c1-19-23(11-13-35)27(18-34(6)22-9-7-12-32(4,5)17-22)21(3)30(26(19)16-29(36)37)25-15-28(33)31-24(20(25)2)10-8-14-38-31/h13,15,22H,7-12,14,16-18H2,1-6H3,(H,36,37).

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

2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid has a molecular weight of 523.69 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3,3-dimethylcyclohexyl)-methylamino]methyl]-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetic acid is sourced from PubChem (CID 129195595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).