[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate

C16H17O5P — CID 139248637

IUPAC[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
SMILESC=C[C@H](OC(=O)c1cccc2ccccc12)P(=O)(OC)OC
InChIInChI=1S/C16H17O5P/c1-4-15(22(18,19-2)20-3)21-16(17)14-11-7-9-12-8-5-6-10-13(12)14/h4-11,15H,1H2,2-3H3/t15-/m1/s1
InChIKeyMBZUAEXWTLQIDD-OAHLLOKOSA-N
MW320.28 g/mol
LogP3.99
Rot. Bonds6

About [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate

[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate (PubChem CID 139248637) has the molecular formula C16H17O5P and a molecular weight of 320.28 g/mol. Its IUPAC name is [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
PubChem CID139248637
Molecular FormulaC16H17O5P
Molecular Weight320.28 g/mol
Exact Mass320.08
IUPAC Name[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
SMILESC=C[C@H](OC(=O)c1cccc2ccccc12)P(=O)(OC)OC
InChIInChI=1S/C16H17O5P/c1-4-15(22(18,19-2)20-3)21-16(17)14-11-7-9-12-8-5-6-10-13(12)14/h4-11,15H,1H2,2-3H3/t15-/m1/s1
InChIKeyMBZUAEXWTLQIDD-OAHLLOKOSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
bromo naphthalene-1-carboxylate
CID 68796403
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
octan-2-yl naphthalene-1-carboxylate
CID 152706157
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
(1-oxo-1-phenylpentan-2-yl) naphthalene-1-carboxylate
CID 175494849
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
N-prop-2-enoxynaphthalene-1-carboxamide
CID 71365701

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate?
The IUPAC name of [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate (CID 139248637) is [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate?
The canonical SMILES for [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate is C=C[C@H](OC(=O)c1cccc2ccccc12)P(=O)(OC)OC.
What is the InChIKey of [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate?
The InChIKey is MBZUAEXWTLQIDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17O5P/c1-4-15(22(18,19-2)20-3)21-16(17)14-11-7-9-12-8-5-6-10-13(12)14/h4-11,15H,1H2,2-3H3/t15-/m1/s1.
What are the key properties of [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate?
[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate has a molecular weight of 320.28 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate is sourced from PubChem (CID 139248637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).