[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

C24H29NO6 — CID 87602349

IUPAC[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO6/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(2,29-17-19)31-23(26)27/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)
InChIKeyNKOVNSYJMKUNCD-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.30
Rot. Bonds9

About [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate

[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602349) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87602349
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO6/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(2,29-17-19)31-23(26)27/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)
InChIKeyNKOVNSYJMKUNCD-UHFFFAOYSA-N
XLogP5.30
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87601668
[5-[4-[1-(4-Fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602695
(5S,6R)-6-ethoxy-3,5-diphenyl-5,6-dihydro-4H-oxazine
CID 12026321
(4R,5S,6R)-4-deuterio-6-ethoxy-3,5-diphenyl-5,6-dihydro-4H-oxazine
CID 25241013
acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate
CID 20658813
2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24762487
5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762975
5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762977
2-methyl-5-[4-[(Z)-1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763058
2-methyl-5-[4-[(Z)-1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763227
2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763309
acetyloxymethyl (4E)-4-hydroxyimino-4-(4-phenylphenyl)butanoate
CID 59957853

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602349) is [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is NKOVNSYJMKUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/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(2,29-17-19)31-23(26)27/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27).
What are the key properties of [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate?
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 427.50 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).