2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid

C27H36FNO3 — CID 70950696

IUPAC2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
SMILESCCC(C)N(C)Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C27H36FNO3/c1-8-17(2)29(7)15-21-11-20(18-9-10-19(14-24(30)31)23(28)13-18)12-22-25(21)32-27(5,6)16-26(22,3)4/h9-13,17H,8,14-16H2,1-7H3,(H,30,31)
InChIKeyGYHMIGWWGNTPBC-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.19
Rot. Bonds7

About 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid

2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid (PubChem CID 70950696) has the molecular formula C27H36FNO3 and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
PubChem CID70950696
Molecular FormulaC27H36FNO3
Molecular Weight441.59 g/mol
Exact Mass441.27
IUPAC Name2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
SMILESCCC(C)N(C)Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C27H36FNO3/c1-8-17(2)29(7)15-21-11-20(18-9-10-19(14-24(30)31)23(28)13-18)12-22-25(21)32-27(5,6)16-26(22,3)4/h9-13,17H,8,14-16H2,1-7H3,(H,30,31)
InChIKeyGYHMIGWWGNTPBC-UHFFFAOYSA-N
XLogP6.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid (CID 70950696) is 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid is CCC(C)N(C)Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C.
What is the InChIKey of 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The InChIKey is GYHMIGWWGNTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO3/c1-8-17(2)29(7)15-21-11-20(18-9-10-19(14-24(30)31)23(28)13-18)12-22-25(21)32-27(5,6)16-26(22,3)4/h9-13,17H,8,14-16H2,1-7H3,(H,30,31).
What are the key properties of 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid has a molecular weight of 441.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 70950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).