5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one

C14H17O6P — CID 169219924

IUPAC5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
SMILESCOP(=O)(OC)C1OC(=O)c2ccc(OCC3CC3)cc21
InChIInChI=1S/C14H17O6P/c1-17-21(16,18-2)14-12-7-10(19-8-9-3-4-9)5-6-11(12)13(15)20-14/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyDKPBRCMYRYNNCF-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.13
Rot. Bonds6

About 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one

5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one (PubChem CID 169219924) has the molecular formula C14H17O6P and a molecular weight of 312.26 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
PubChem CID169219924
Molecular FormulaC14H17O6P
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
SMILESCOP(=O)(OC)C1OC(=O)c2ccc(OCC3CC3)cc21
InChIInChI=1S/C14H17O6P/c1-17-21(16,18-2)14-12-7-10(19-8-9-3-4-9)5-6-11(12)13(15)20-14/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyDKPBRCMYRYNNCF-UHFFFAOYSA-N
XLogP3.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-dimethoxyphosphoryl-5-phenoxy-3H-2-benzofuran-1-one
CID 169220063
6-(cyclobutylmethoxy)phthalazine-1,4-dione
CID 163203937
(5R)-3-[6-(cyclopropylmethoxy)naphthalen-2-yl]-5-(methoxymethyl)-1,3-oxazolidin-4-one
CID 67626565
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935
cyclopropylmethoxybenzene
CID 12712156
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
6-[[4-(cyclopropylmethoxy)phenoxy]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 154775439
4-(cyclopropylmethoxy)-1-ethyl-2-(1-methoxypropyl)benzene
CID 145042881
6-(cyclopropylmethoxy)-1H-quinolin-2-one
CID 68861342

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one?
The IUPAC name of 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one (CID 169219924) is 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one is COP(=O)(OC)C1OC(=O)c2ccc(OCC3CC3)cc21.
What is the InChIKey of 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one?
The InChIKey is DKPBRCMYRYNNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O6P/c1-17-21(16,18-2)14-12-7-10(19-8-9-3-4-9)5-6-11(12)13(15)20-14/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one?
5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one has a molecular weight of 312.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-3-dimethoxyphosphoryl-3H-2-benzofuran-1-one is sourced from PubChem (CID 169219924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).