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

C30H33F2NO3 — CID 118142620

IUPAC1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CC(CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)ccc2F)cc1C
InChIInChI=1S/C30H33F2NO3/c1-20-5-6-23(14-21(20)2)15-24(28-16-26(31)9-12-29(28)32)4-3-13-36-27-10-7-22(8-11-27)17-33-18-25(19-33)30(34)35/h5-12,14,16,24-25H,3-4,13,15,17-19H2,1-2H3,(H,34,35)
InChIKeyNUVHABNXYIHJGF-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.28
Rot. Bonds11

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

1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118142620) has the molecular formula C30H33F2NO3 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118142620
Molecular FormulaC30H33F2NO3
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CC(CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)ccc2F)cc1C
InChIInChI=1S/C30H33F2NO3/c1-20-5-6-23(14-21(20)2)15-24(28-16-26(31)9-12-29(28)32)4-3-13-36-27-10-7-22(8-11-27)17-33-18-25(19-33)30(34)35/h5-12,14,16,24-25H,3-4,13,15,17-19H2,1-2H3,(H,34,35)
InChIKeyNUVHABNXYIHJGF-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 90659696
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209
1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 90332091
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 118080178
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
CID 125489500
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
CID 125467229
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 76517975

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 118142620) is 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(CC(CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)ccc2F)cc1C.
What is the InChIKey of 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NUVHABNXYIHJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3/c1-20-5-6-23(14-21(20)2)15-24(28-16-26(31)9-12-29(28)32)4-3-13-36-27-10-7-22(8-11-27)17-33-18-25(19-33)30(34)35/h5-12,14,16,24-25H,3-4,13,15,17-19H2,1-2H3,(H,34,35).
What are the key properties of 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118142620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).