methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate

C24H31NO5 — CID 87571608

IUPACmethyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCON=C(C)c2ccc3ccccc3c2)CO1
InChIInChI=1S/C24H31NO5/c1-18(21-13-12-20-10-6-7-11-22(20)15-21)25-30-14-8-4-5-9-19-16-28-24(2,29-17-19)23(26)27-3/h6-7,10-13,15,19H,4-5,8-9,14,16-17H2,1-3H3
InChIKeyWRCKFTKSBDJMJX-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.69
Rot. Bonds9

About methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate (PubChem CID 87571608) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate
PubChem CID87571608
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCON=C(C)c2ccc3ccccc3c2)CO1
InChIInChI=1S/C24H31NO5/c1-18(21-13-12-20-10-6-7-11-22(20)15-21)25-30-14-8-4-5-9-19-16-28-24(2,29-17-19)23(26)27-3/h6-7,10-13,15,19H,4-5,8-9,14,16-17H2,1-3H3
InChIKeyWRCKFTKSBDJMJX-UHFFFAOYSA-N
XLogP4.69
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate (CID 87571608) is methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCCON=C(C)c2ccc3ccccc3c2)CO1.
What is the InChIKey of methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate?
The InChIKey is WRCKFTKSBDJMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-18(21-13-12-20-10-6-7-11-22(20)15-21)25-30-14-8-4-5-9-19-16-28-24(2,29-17-19)23(26)27-3/h6-7,10-13,15,19H,4-5,8-9,14,16-17H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 87571608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).