methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate

C20H23O5P — CID 58528954

IUPACmethyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)C)cc(C(=O)c2ccc(P(C)(C)=O)cc2)c1
InChIInChI=1S/C20H23O5P/c1-13(2)25-17-11-15(10-16(12-17)20(22)24-3)19(21)14-6-8-18(9-7-14)26(4,5)23/h6-13H,1-5H3
InChIKeyXQACKZBTZSXWBY-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate

methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate (PubChem CID 58528954) has the molecular formula C20H23O5P and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate
PubChem CID58528954
Molecular FormulaC20H23O5P
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Namemethyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)C)cc(C(=O)c2ccc(P(C)(C)=O)cc2)c1
InChIInChI=1S/C20H23O5P/c1-13(2)25-17-11-15(10-16(12-17)20(22)24-3)19(21)14-6-8-18(9-7-14)26(4,5)23/h6-13H,1-5H3
InChIKeyXQACKZBTZSXWBY-UHFFFAOYSA-N
XLogP3.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.74
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

methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
dimethyl 5-[(3-propan-2-yloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1339052
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
CID 174501865
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
methyl 3-dimethylphosphorylbenzoate
CID 141300673
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate (CID 58528954) is methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate is COC(=O)c1cc(OC(C)C)cc(C(=O)c2ccc(P(C)(C)=O)cc2)c1.
What is the InChIKey of methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate?
The InChIKey is XQACKZBTZSXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O5P/c1-13(2)25-17-11-15(10-16(12-17)20(22)24-3)19(21)14-6-8-18(9-7-14)26(4,5)23/h6-13H,1-5H3.
What are the key properties of methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate?
methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate has a molecular weight of 374.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate is sourced from PubChem (CID 58528954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).