tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate

C20H26FO5P — CID 169170830

IUPACtert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
SMILESCCOP(=O)(OCC)C(F)c1ccc2ccc(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C20H26FO5P/c1-6-24-27(23,25-7-2)18(21)15-10-8-14-9-11-16(13-17(14)12-15)19(22)26-20(3,4)5/h8-13,18H,6-7H2,1-5H3
InChIKeyRUSDEXDPHOACSS-UHFFFAOYSA-N
MW396.40 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate

tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate (PubChem CID 169170830) has the molecular formula C20H26FO5P and a molecular weight of 396.40 g/mol. Its IUPAC name is tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
PubChem CID169170830
Molecular FormulaC20H26FO5P
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
SMILESCCOP(=O)(OCC)C(F)c1ccc2ccc(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C20H26FO5P/c1-6-24-27(23,25-7-2)18(21)15-10-8-14-9-11-16(13-17(14)12-15)19(22)26-20(3,4)5/h8-13,18H,6-7H2,1-5H3
InChIKeyRUSDEXDPHOACSS-UHFFFAOYSA-N
XLogP6.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene
CID 125499991
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
2,6-bis[diethoxyphosphoryl(fluoro)methyl]pyridine
CID 10501969
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596
tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate
CID 141443468
tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate
CID 167620591
[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate (CID 169170830) is tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate is CCOP(=O)(OCC)C(F)c1ccc2ccc(C(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate?
The InChIKey is RUSDEXDPHOACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FO5P/c1-6-24-27(23,25-7-2)18(21)15-10-8-14-9-11-16(13-17(14)12-15)19(22)26-20(3,4)5/h8-13,18H,6-7H2,1-5H3.
What are the key properties of tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate?
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 169170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).