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

C26H31NO3 — CID 143545174

IUPAC1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(CC)CCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C26H31NO3/c1-3-18(4-2)5-6-19-9-12-24-22(13-19)14-25(30-24)21-10-7-20(8-11-21)15-27-16-23(17-27)26(28)29/h7-14,18,23H,3-6,15-17H2,1-2H3,(H,28,29)
InChIKeyQRBOQUIEJNZJEI-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.99
Rot. Bonds9

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

1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 143545174) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID143545174
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(CC)CCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIInChI=1S/C26H31NO3/c1-3-18(4-2)5-6-19-9-12-24-22(13-19)14-25(30-24)21-10-7-20(8-11-21)15-27-16-23(17-27)26(28)29/h7-14,18,23H,3-6,15-17H2,1-2H3,(H,28,29)
InChIKeyQRBOQUIEJNZJEI-UHFFFAOYSA-N
XLogP5.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 143545174) is 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCC(CC)CCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1.
What is the InChIKey of 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QRBOQUIEJNZJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-18(4-2)5-6-19-9-12-24-22(13-19)14-25(30-24)21-10-7-20(8-11-21)15-27-16-23(17-27)26(28)29/h7-14,18,23H,3-6,15-17H2,1-2H3,(H,28,29).
What are the key properties of 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 143545174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).