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

C28H32FNO3 — CID 11419537

IUPAC2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
SMILESCN(Cc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C28H32FNO3/c1-27(2)17-28(3,4)33-26-21(16-30(5)22-10-11-22)12-19(13-23(26)27)7-6-18-8-9-20(15-25(31)32)24(29)14-18/h8-9,12-14,22H,10-11,15-17H2,1-5H3,(H,31,32)
InChIKeyGWBYJIONFDUWQD-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.29
Rot. Bonds5

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

2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 11419537) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
PubChem CID11419537
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Name2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
SMILESCN(Cc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C28H32FNO3/c1-27(2)17-28(3,4)33-26-21(16-30(5)22-10-11-22)12-19(13-23(26)27)7-6-18-8-9-20(15-25(31)32)24(29)14-18/h8-9,12-14,22H,10-11,15-17H2,1-5H3,(H,31,32)
InChIKeyGWBYJIONFDUWQD-UHFFFAOYSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid (CID 11419537) is 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid is CN(Cc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1.
What is the InChIKey of 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid?
The InChIKey is GWBYJIONFDUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-27(2)17-28(3,4)33-26-21(16-30(5)22-10-11-22)12-19(13-23(26)27)7-6-18-8-9-20(15-25(31)32)24(29)14-18/h8-9,12-14,22H,10-11,15-17H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid?
2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid has a molecular weight of 449.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 11419537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).