1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

C24H16F7NO3 — CID 89063837

IUPAC1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2=Cc3c(F)cc(C#Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1
InChIInChI=1S/C24H16F7NO3/c25-20-6-13(1-2-15-3-4-17(23(26,27)28)8-19(15)24(29,30)31)7-21-18(20)5-14(12-35-21)9-32-10-16(11-32)22(33)34/h3-8,16H,9-12H2,(H,33,34)
InChIKeyQYEVFZIJVBVPNA-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.06
Rot. Bonds3

About 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 89063837) has the molecular formula C24H16F7NO3 and a molecular weight of 499.38 g/mol. Its IUPAC name is 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID89063837
Molecular FormulaC24H16F7NO3
Molecular Weight499.38 g/mol
Exact Mass499.10
IUPAC Name1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2=Cc3c(F)cc(C#Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1
InChIInChI=1S/C24H16F7NO3/c25-20-6-13(1-2-15-3-4-17(23(26,27)28)8-19(15)24(29,30)31)7-21-18(20)5-14(12-35-21)9-32-10-16(11-32)22(33)34/h3-8,16H,9-12H2,(H,33,34)
InChIKeyQYEVFZIJVBVPNA-UHFFFAOYSA-N
XLogP5.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.06
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 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 89063837) is 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CC2=Cc3c(F)cc(C#Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3OC2)C1.
What is the InChIKey of 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QYEVFZIJVBVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7NO3/c25-20-6-13(1-2-15-3-4-17(23(26,27)28)8-19(15)24(29,30)31)7-21-18(20)5-14(12-35-21)9-32-10-16(11-32)22(33)34/h3-8,16H,9-12H2,(H,33,34).
What are the key properties of 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 499.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[2-[2,4-bis(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 89063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).