1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

C26H21F6NO3 — CID 88914832

IUPAC1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2=Cc3ccc(C#CCCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1
InChIInChI=1S/C26H21F6NO3/c27-25(28,29)21-8-7-18(22(11-21)26(30,31)32)4-2-1-3-16-5-6-19-9-17(15-36-23(19)10-16)12-33-13-20(14-33)24(34)35/h5-11,20H,2,4,12-15H2,(H,34,35)
InChIKeyNPBQGQWEWVWZMX-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.50
Rot. Bonds5

About 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 88914832) has the molecular formula C26H21F6NO3 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID88914832
Molecular FormulaC26H21F6NO3
Molecular Weight509.45 g/mol
Exact Mass509.14
IUPAC Name1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2=Cc3ccc(C#CCCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1
InChIInChI=1S/C26H21F6NO3/c27-25(28,29)21-8-7-18(22(11-21)26(30,31)32)4-2-1-3-16-5-6-19-9-17(15-36-23(19)10-16)12-33-13-20(14-33)24(34)35/h5-11,20H,2,4,12-15H2,(H,34,35)
InChIKeyNPBQGQWEWVWZMX-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic 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 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 88914832) is 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CC2=Cc3ccc(C#CCCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1.
What is the InChIKey of 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NPBQGQWEWVWZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NO3/c27-25(28,29)21-8-7-18(22(11-21)26(30,31)32)4-2-1-3-16-5-6-19-9-17(15-36-23(19)10-16)12-33-13-20(14-33)24(34)35/h5-11,20H,2,4,12-15H2,(H,34,35).
What are the key properties of 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 509.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[4-[2,4-bis(trifluoromethyl)phenyl]but-1-ynyl]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 88914832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).