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

C26H32FNO3 — CID 71045670

IUPAC2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
SMILESCN(Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H32FNO3/c1-25(2)15-26(3,4)31-24-19(14-28(5)20-8-9-20)10-18(11-21(24)25)16-6-7-17(13-23(29)30)22(27)12-16/h6-7,10-12,20H,8-9,13-15H2,1-5H3,(H,29,30)
InChIKeyCDLAIKRVZMYYFX-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.55
Rot. Bonds6

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

2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid (PubChem CID 71045670) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
PubChem CID71045670
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
SMILESCN(Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H32FNO3/c1-25(2)15-26(3,4)31-24-19(14-28(5)20-8-9-20)10-18(11-21(24)25)16-6-7-17(13-23(29)30)22(27)12-16/h6-7,10-12,20H,8-9,13-15H2,1-5H3,(H,29,30)
InChIKeyCDLAIKRVZMYYFX-UHFFFAOYSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[8-[[cyclopropyl(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-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid (CID 71045670) is 2-[4-[8-[[cyclopropyl(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-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid is CN(Cc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1.
What is the InChIKey of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
The InChIKey is CDLAIKRVZMYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-25(2)15-26(3,4)31-24-19(14-28(5)20-8-9-20)10-18(11-21(24)25)16-6-7-17(13-23(29)30)22(27)12-16/h6-7,10-12,20H,8-9,13-15H2,1-5H3,(H,29,30).
What are the key properties of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid?
2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid has a molecular weight of 425.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 71045670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).