1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H25NO3 — CID 16737504

IUPAC1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26)
InChIKeySKIYSJMDYYSHLN-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.81
Rot. Bonds6

About 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737504) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737504
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26)
InChIKeySKIYSJMDYYSHLN-UHFFFAOYSA-N
XLogP4.81
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
1-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]ethanone
CID 9884652
cyclopropyl[4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanone
CID 10109898
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-p-tolyl-methanone
CID 10132440
cyclopropyl[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanone
CID 10133949
2-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]-2-propanol
CID 11187623
[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanol
CID 11232950
[4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanol
CID 11283135
1-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]ethanol
CID 11340988
1-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]-1-propanone
CID 11394346
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 127051177
2-(2-(2-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)ethyl)benzofuran-5-yl)acetic acid
CID 9808622

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 16737504) is 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1.
What is the InChIKey of 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SKIYSJMDYYSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-methylpropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).