methyl 3-[ethoxy(phenyl)phosphoryl]benzoate

C16H17O4P — CID 135065720

IUPACmethyl 3-[ethoxy(phenyl)phosphoryl]benzoate
SMILESCCOP(=O)(c1ccccc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H17O4P/c1-3-20-21(18,14-9-5-4-6-10-14)15-11-7-8-13(12-15)16(17)19-2/h4-12H,3H2,1-2H3
InChIKeyWFVICUJDKWRRGI-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-[ethoxy(phenyl)phosphoryl]benzoate

methyl 3-[ethoxy(phenyl)phosphoryl]benzoate (PubChem CID 135065720) has the molecular formula C16H17O4P and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 3-[ethoxy(phenyl)phosphoryl]benzoate.

Molecular Properties

Compound Namemethyl 3-[ethoxy(phenyl)phosphoryl]benzoate
PubChem CID135065720
Molecular FormulaC16H17O4P
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[ethoxy(phenyl)phosphoryl]benzoate
SMILESCCOP(=O)(c1ccccc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H17O4P/c1-3-20-21(18,14-9-5-4-6-10-14)15-11-7-8-13(12-15)16(17)19-2/h4-12H,3H2,1-2H3
InChIKeyWFVICUJDKWRRGI-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-dimethylphosphorylbenzoate
CID 141300673
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 5-diphenylphosphorylpyridine-3-carboxylate
CID 177256610
methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate
CID 50901671
methyl 3-ethoxybenzoate
CID 3267781
3-diethoxyphosphinothioylbenzoic acid
CID 2315486
methyl 2-diphenylphosphorylpyridine-4-carboxylate
CID 172559209
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethoxy(phenyl)phosphoryl]benzoate?
The IUPAC name of methyl 3-[ethoxy(phenyl)phosphoryl]benzoate (CID 135065720) is methyl 3-[ethoxy(phenyl)phosphoryl]benzoate.
What is the SMILES notation for methyl 3-[ethoxy(phenyl)phosphoryl]benzoate?
The canonical SMILES for methyl 3-[ethoxy(phenyl)phosphoryl]benzoate is CCOP(=O)(c1ccccc1)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[ethoxy(phenyl)phosphoryl]benzoate?
The InChIKey is WFVICUJDKWRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O4P/c1-3-20-21(18,14-9-5-4-6-10-14)15-11-7-8-13(12-15)16(17)19-2/h4-12H,3H2,1-2H3.
What are the key properties of methyl 3-[ethoxy(phenyl)phosphoryl]benzoate?
methyl 3-[ethoxy(phenyl)phosphoryl]benzoate has a molecular weight of 304.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethoxy(phenyl)phosphoryl]benzoate is sourced from PubChem (CID 135065720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).