1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid

C27H22N2O4 — CID 143575232

IUPAC1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
SMILESN#Cc1cc(COc2ccc3oc(CN4CC(C(=O)O)C4)cc3c2)ccc1-c1ccccc1
InChIInChI=1S/C27H22N2O4/c28-13-21-10-18(6-8-25(21)19-4-2-1-3-5-19)17-32-23-7-9-26-20(11-23)12-24(33-26)16-29-14-22(15-29)27(30)31/h1-12,22H,14-17H2,(H,30,31)
InChIKeyMUJUVUYDTHYHEQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.07
Rot. Bonds7

About 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 143575232) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID143575232
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
SMILESN#Cc1cc(COc2ccc3oc(CN4CC(C(=O)O)C4)cc3c2)ccc1-c1ccccc1
InChIInChI=1S/C27H22N2O4/c28-13-21-10-18(6-8-25(21)19-4-2-1-3-5-19)17-32-23-7-9-26-20(11-23)12-24(33-26)16-29-14-22(15-29)27(30)31/h1-12,22H,14-17H2,(H,30,31)
InChIKeyMUJUVUYDTHYHEQ-UHFFFAOYSA-N
XLogP5.07
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid (CID 143575232) is 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid is N#Cc1cc(COc2ccc3oc(CN4CC(C(=O)O)C4)cc3c2)ccc1-c1ccccc1.
What is the InChIKey of 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MUJUVUYDTHYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c28-13-21-10-18(6-8-25(21)19-4-2-1-3-5-19)17-32-23-7-9-26-20(11-23)12-24(33-26)16-29-14-22(15-29)27(30)31/h1-12,22H,14-17H2,(H,30,31).
What are the key properties of 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3-cyano-4-phenylphenyl)methoxy]-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 143575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).