1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid

C21H31NO3 — CID 155440892

IUPAC1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid
SMILESCCCCCOc1ccc(/C(C)=C/CN2CC(C(=O)O)C2)c(CC)c1
InChIInChI=1S/C21H31NO3/c1-4-6-7-12-25-19-8-9-20(17(5-2)13-19)16(3)10-11-22-14-18(15-22)21(23)24/h8-10,13,18H,4-7,11-12,14-15H2,1-3H3,(H,23,24)/b16-10+
InChIKeyGLCDRESKYBLCRI-MHWRWJLKSA-N
MW345.48 g/mol
LogP4.24
Rot. Bonds10

About 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid

1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid (PubChem CID 155440892) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid
PubChem CID155440892
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid
SMILESCCCCCOc1ccc(/C(C)=C/CN2CC(C(=O)O)C2)c(CC)c1
InChIInChI=1S/C21H31NO3/c1-4-6-7-12-25-19-8-9-20(17(5-2)13-19)16(3)10-11-22-14-18(15-22)21(23)24/h8-10,13,18H,4-7,11-12,14-15H2,1-3H3,(H,23,24)/b16-10+
InChIKeyGLCDRESKYBLCRI-MHWRWJLKSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one
CID 168997581
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 58180700
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
(E)-4-(4-pentoxyphenyl)pent-3-enoic acid
CID 83957997
4-[2-(diethylamino)ethoxy]-2-ethylbenzoic acid
CID 69431703
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930820

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid (CID 155440892) is 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid is CCCCCOc1ccc(/C(C)=C/CN2CC(C(=O)O)C2)c(CC)c1.
What is the InChIKey of 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid?
The InChIKey is GLCDRESKYBLCRI-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H31NO3/c1-4-6-7-12-25-19-8-9-20(17(5-2)13-19)16(3)10-11-22-14-18(15-22)21(23)24/h8-10,13,18H,4-7,11-12,14-15H2,1-3H3,(H,23,24)/b16-10+.
What are the key properties of 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid?
1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-ethyl-4-pentoxyphenyl)but-2-enyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155440892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).