2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C24H29NO5 — CID 24763227

IUPAC2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-18(20-11-13-22(14-12-20)21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-
InChIKeyVFBNFMZKVOOQSP-BWAHOGKJSA-N
MW411.50 g/mol
LogP4.73
Rot. Bonds9

About 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763227) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763227
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-18(20-11-13-22(14-12-20)21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-
InChIKeyVFBNFMZKVOOQSP-BWAHOGKJSA-N
XLogP4.73
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763227) is 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is VFBNFMZKVOOQSP-BWAHOGKJSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(20-11-13-22(14-12-20)21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).