methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate

C23H29NO5 — CID 87570659

IUPACmethyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=C(C)c2ccc3ccccc3c2)CO1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18H,6-8,13,15-16H2,1-3H3
InChIKeyOVPGEKHWXMKHAF-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 87570659) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID87570659
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namemethyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=C(C)c2ccc3ccccc3c2)CO1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18H,6-8,13,15-16H2,1-3H3
InChIKeyOVPGEKHWXMKHAF-UHFFFAOYSA-N
XLogP4.30
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.30
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-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate (CID 87570659) is methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCON=C(C)c2ccc3ccccc3c2)CO1.
What is the InChIKey of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is OVPGEKHWXMKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18H,6-8,13,15-16H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 87570659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).