[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate

C22H19NO5 — CID 155779447

IUPAC[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate
SMILESCOc1ccc(C(=O)c2ccc(/C=N/OC(C)=O)cc2)c2c(OC)cccc12
InChIInChI=1S/C22H19NO5/c1-14(24)28-23-13-15-7-9-16(10-8-15)22(25)18-11-12-19(26-2)17-5-4-6-20(27-3)21(17)18/h4-13H,1-3H3/b23-13+
InChIKeyGOADTKJPVHLXEF-YDZHTSKRSA-N
MW377.40 g/mol
LogP3.98
Rot. Bonds6

About [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate

[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate (PubChem CID 155779447) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate
PubChem CID155779447
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate
SMILESCOc1ccc(C(=O)c2ccc(/C=N/OC(C)=O)cc2)c2c(OC)cccc12
InChIInChI=1S/C22H19NO5/c1-14(24)28-23-13-15-7-9-16(10-8-15)22(25)18-11-12-19(26-2)17-5-4-6-20(27-3)21(17)18/h4-13H,1-3H3/b23-13+
InChIKeyGOADTKJPVHLXEF-YDZHTSKRSA-N
XLogP3.98
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate?
The IUPAC name of [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate (CID 155779447) is [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate?
The canonical SMILES for [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate is COc1ccc(C(=O)c2ccc(/C=N/OC(C)=O)cc2)c2c(OC)cccc12.
What is the InChIKey of [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate?
The InChIKey is GOADTKJPVHLXEF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19NO5/c1-14(24)28-23-13-15-7-9-16(10-8-15)22(25)18-11-12-19(26-2)17-5-4-6-20(27-3)21(17)18/h4-13H,1-3H3/b23-13+.
What are the key properties of [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate?
[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate has a molecular weight of 377.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate is sourced from PubChem (CID 155779447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).