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

C30H33ClN2O3 — CID 76517975

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

1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 76517975) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 76517975
• Molecular Formula: C30H33ClN2O3
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CC(=NOCc1ccc(CN2CC(C(=O)O)C2)cc1)C(Cc1ccc(C)c(C)c1)c1cccc(Cl)c1
• InChI: InChI=1S/C30H33ClN2O3/c1-20-7-8-25(13-21(20)2)14-29(26-5-4-6-28(31)15-26)22(3)32-36-19-24-11-9-23(10-12-24)16-33-17-27(18-33)30(34)35/h4-13,15,27,29H,14,16-19H2,1-3H3,(H,34,35)
• InChIKey: GCHOXEATOKDGFQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 76517975) is 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid is CC(=NOCc1ccc(CN2CC(C(=O)O)C2)cc1)C(Cc1ccc(C)c(C)c1)c1cccc(Cl)c1.

What is the InChIKey of 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is GCHOXEATOKDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-20-7-8-25(13-21(20)2)14-29(26-5-4-6-28(31)15-26)22(3)32-36-19-24-11-9-23(10-12-24)16-33-17-27(18-33)30(34)35/h4-13,15,27,29H,14,16-19H2,1-3H3,(H,34,35).

What are the key properties of 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 505.06 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 76517975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).