methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate

C17H22NO5P — CID 169170687

IUPACmethyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
SMILESCCOP(=O)(Cc1cc(N)c2ccc(C(=O)OC)cc2c1)OCC
InChIInChI=1S/C17H22NO5P/c1-4-22-24(20,23-5-2)11-12-8-14-10-13(17(19)21-3)6-7-15(14)16(18)9-12/h6-10H,4-5,11,18H2,1-3H3
InChIKeyGPGTYMZFAMTSGF-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.97
Rot. Bonds7

About methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate

methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate (PubChem CID 169170687) has the molecular formula C17H22NO5P and a molecular weight of 351.34 g/mol. Its IUPAC name is methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
PubChem CID169170687
Molecular FormulaC17H22NO5P
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Namemethyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
SMILESCCOP(=O)(Cc1cc(N)c2ccc(C(=O)OC)cc2c1)OCC
InChIInChI=1S/C17H22NO5P/c1-4-22-24(20,23-5-2)11-12-8-14-10-13(17(19)21-3)6-7-15(14)16(18)9-12/h6-10H,4-5,11,18H2,1-3H3
InChIKeyGPGTYMZFAMTSGF-UHFFFAOYSA-N
XLogP3.97
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate (CID 169170687) is methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate is CCOP(=O)(Cc1cc(N)c2ccc(C(=O)OC)cc2c1)OCC.
What is the InChIKey of methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The InChIKey is GPGTYMZFAMTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO5P/c1-4-22-24(20,23-5-2)11-12-8-14-10-13(17(19)21-3)6-7-15(14)16(18)9-12/h6-10H,4-5,11,18H2,1-3H3.
What are the key properties of methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 169170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).