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

C26H27FO3 — CID 10223032

IUPAC2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3ccc(CC(=O)O)c(F)c3)cc(C3CC3)c2O1
InChIInChI=1S/C26H27FO3/c1-25(2)15-26(3,4)30-24-20(18-9-10-18)11-17(12-21(24)25)6-5-16-7-8-19(14-23(28)29)22(27)13-16/h7-8,11-13,18H,9-10,14-15H2,1-4H3,(H,28,29)
InChIKeyLYOAHZUZZNMLNC-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.57
Rot. Bonds3

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

2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 10223032) has the molecular formula C26H27FO3 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid
PubChem CID10223032
Molecular FormulaC26H27FO3
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Name2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3ccc(CC(=O)O)c(F)c3)cc(C3CC3)c2O1
InChIInChI=1S/C26H27FO3/c1-25(2)15-26(3,4)30-24-20(18-9-10-18)11-17(12-21(24)25)6-5-16-7-8-19(14-23(28)29)22(27)13-16/h7-8,11-13,18H,9-10,14-15H2,1-4H3,(H,28,29)
InChIKeyLYOAHZUZZNMLNC-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid (CID 10223032) is 2-[4-[2-(8-cyclopropyl-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-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid is CC1(C)CC(C)(C)c2cc(C#Cc3ccc(CC(=O)O)c(F)c3)cc(C3CC3)c2O1.
What is the InChIKey of 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid?
The InChIKey is LYOAHZUZZNMLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO3/c1-25(2)15-26(3,4)30-24-20(18-9-10-18)11-17(12-21(24)25)6-5-16-7-8-19(14-23(28)29)22(27)13-16/h7-8,11-13,18H,9-10,14-15H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid?
2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid has a molecular weight of 406.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(8-cyclopropyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 10223032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).