1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid

C30H33F2NO3 — CID 118080178

IUPAC1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
SMILESCc1ccc(C(CCCCOc2ccc(CN3CCC3C(=O)O)cc2)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C30H33F2NO3/c1-20-6-9-23(17-21(20)2)26(27-13-10-24(31)18-28(27)32)5-3-4-16-36-25-11-7-22(8-12-25)19-33-15-14-29(33)30(34)35/h6-13,17-18,26,29H,3-5,14-16,19H2,1-2H3,(H,34,35)
InChIKeyKUFHZSHDFNCSSN-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.62
Rot. Bonds11

About 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid

1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid (PubChem CID 118080178) has the molecular formula C30H33F2NO3 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
PubChem CID118080178
Molecular FormulaC30H33F2NO3
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
SMILESCc1ccc(C(CCCCOc2ccc(CN3CCC3C(=O)O)cc2)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C30H33F2NO3/c1-20-6-9-23(17-21(20)2)26(27-13-10-24(31)18-28(27)32)5-3-4-16-36-25-11-7-22(8-12-25)19-33-15-14-29(33)30(34)35/h6-13,17-18,26,29H,3-5,14-16,19H2,1-2H3,(H,34,35)
InChIKeyKUFHZSHDFNCSSN-UHFFFAOYSA-N
XLogP6.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
1-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216732
(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 58293916
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382615
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid (CID 118080178) is 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid is Cc1ccc(C(CCCCOc2ccc(CN3CCC3C(=O)O)cc2)c2ccc(F)cc2F)cc1C.
What is the InChIKey of 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid?
The InChIKey is KUFHZSHDFNCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3/c1-20-6-9-23(17-21(20)2)26(27-13-10-24(31)18-28(27)32)5-3-4-16-36-25-11-7-22(8-12-25)19-33-15-14-29(33)30(34)35/h6-13,17-18,26,29H,3-5,14-16,19H2,1-2H3,(H,34,35).
What are the key properties of 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid?
1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 118080178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).