[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid

C16H19O5P — CID 10990879

IUPAC[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid
SMILESCC(C)(C)OC(=O)c1cccc2ccc(CP(=O)(O)O)cc12
InChIInChI=1S/C16H19O5P/c1-16(2,3)21-15(17)13-6-4-5-12-8-7-11(9-14(12)13)10-22(18,19)20/h4-9H,10H2,1-3H3,(H2,18,19,20)
InChIKeyGJONRBYSDNSSFP-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.47
Rot. Bonds3

About [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid

[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid (PubChem CID 10990879) has the molecular formula C16H19O5P and a molecular weight of 322.30 g/mol. Its IUPAC name is [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid
PubChem CID10990879
Molecular FormulaC16H19O5P
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Name[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid
SMILESCC(C)(C)OC(=O)c1cccc2ccc(CP(=O)(O)O)cc12
InChIInChI=1S/C16H19O5P/c1-16(2,3)21-15(17)13-6-4-5-12-8-7-11(9-14(12)13)10-22(18,19)20/h4-9H,10H2,1-3H3,(H2,18,19,20)
InChIKeyGJONRBYSDNSSFP-UHFFFAOYSA-N
XLogP3.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-[[hydroxy(methoxymethyl)phosphinothioyl]methyl]naphthalene-1-carboxylate
CID 87973237
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl phenanthrene-4-carboxylate
CID 86199772
naphthalen-2-ylmethylphosphonic acid
CID 3696145
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl 3-chloro-2-ethynylbenzoate
CID 87311556
tert-butyl 2-iodonaphthalene-1-carboxylate
CID 70878539
tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
CID 122374191
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163

Frequently Asked Questions

What is the IUPAC name of [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid?
The IUPAC name of [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid (CID 10990879) is [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid.
What is the SMILES notation for [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid?
The canonical SMILES for [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid is CC(C)(C)OC(=O)c1cccc2ccc(CP(=O)(O)O)cc12.
What is the InChIKey of [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid?
The InChIKey is GJONRBYSDNSSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O5P/c1-16(2,3)21-15(17)13-6-4-5-12-8-7-11(9-14(12)13)10-22(18,19)20/h4-9H,10H2,1-3H3,(H2,18,19,20).
What are the key properties of [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid?
[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid has a molecular weight of 322.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid is sourced from PubChem (CID 10990879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).