methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate

C14H19O6P — CID 174825251

IUPACmethyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate
SMILESCCOC(OCC)(P=O)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C14H19O6P/c1-5-19-14(21-16,20-6-2)10-7-8-11(13(15)18-4)12(9-10)17-3/h7-9H,5-6H2,1-4H3
InChIKeyLZXIAQLARJTRFD-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.96
Rot. Bonds8

About methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate

methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate (PubChem CID 174825251) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate
PubChem CID174825251
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate
SMILESCCOC(OCC)(P=O)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C14H19O6P/c1-5-19-14(21-16,20-6-2)10-7-8-11(13(15)18-4)12(9-10)17-3/h7-9H,5-6H2,1-4H3
InChIKeyLZXIAQLARJTRFD-UHFFFAOYSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-ethoxy-4-(2-methoxypropan-2-yl)benzoate
CID 67071349
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate
CID 90688610
methyl 4-(chlorosulfonylamino)-2-methoxybenzoate
CID 175564431
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
CID 171840730
CID 171840730
methyl 2-methoxy-4-(2-methylpropylamino)benzoate
CID 83295320
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064

Frequently Asked Questions

What is the IUPAC name of methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate (CID 174825251) is methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate is CCOC(OCC)(P=O)c1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate?
The InChIKey is LZXIAQLARJTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O6P/c1-5-19-14(21-16,20-6-2)10-7-8-11(13(15)18-4)12(9-10)17-3/h7-9H,5-6H2,1-4H3.
What are the key properties of methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate?
methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate has a molecular weight of 314.27 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[diethoxy(phosphoroso)methyl]-2-methoxybenzoate is sourced from PubChem (CID 174825251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).