1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid

C30H32F2N2O3 — CID 57343909

IUPAC1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESC/C(=N\OCc1ccc(CN2CC(C(=O)O)C2)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H32F2N2O3/c1-19-4-5-24(10-20(19)2)11-29(25-12-27(31)14-28(32)13-25)21(3)33-37-18-23-8-6-22(7-9-23)15-34-16-26(17-34)30(35)36/h4-10,12-14,26,29H,11,15-18H2,1-3H3,(H,35,36)/b33-21+
InChIKeyGVJOPUCCAPLOTM-QNKGDIEWSA-N
MW506.59 g/mol
LogP6.02
Rot. Bonds10

About 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 57343909) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID57343909
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESC/C(=N\OCc1ccc(CN2CC(C(=O)O)C2)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H32F2N2O3/c1-19-4-5-24(10-20(19)2)11-29(25-12-27(31)14-28(32)13-25)21(3)33-37-18-23-8-6-22(7-9-23)15-34-16-26(17-34)30(35)36/h4-10,12-14,26,29H,11,15-18H2,1-3H3,(H,35,36)/b33-21+
InChIKeyGVJOPUCCAPLOTM-QNKGDIEWSA-N
XLogP6.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 57343909) is 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid is C/C(=N\OCc1ccc(CN2CC(C(=O)O)C2)cc1)C(Cc1ccc(C)c(C)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GVJOPUCCAPLOTM-QNKGDIEWSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c1-19-4-5-24(10-20(19)2)11-29(25-12-27(31)14-28(32)13-25)21(3)33-37-18-23-8-6-22(7-9-23)15-34-16-26(17-34)30(35)36/h4-10,12-14,26,29H,11,15-18H2,1-3H3,(H,35,36)/b33-21+.
What are the key properties of 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 506.59 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57343909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).