ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate

C18H25O6P — CID 46854280

IUPACethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=C(OP(=O)(OCC)OCC)CCC2)cc1
InChIInChI=1S/C18H25O6P/c1-4-21-18(19)15-12-10-14(11-13-15)16-8-7-9-17(16)24-25(20,22-5-2)23-6-3/h10-13H,4-9H2,1-3H3
InChIKeyYMYUNMXCYLENST-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.96
Rot. Bonds9

About ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate

ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate (PubChem CID 46854280) has the molecular formula C18H25O6P and a molecular weight of 368.37 g/mol. Its IUPAC name is ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
PubChem CID46854280
Molecular FormulaC18H25O6P
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=C(OP(=O)(OCC)OCC)CCC2)cc1
InChIInChI=1S/C18H25O6P/c1-4-21-18(19)15-12-10-14(11-13-15)16-8-7-9-17(16)24-25(20,22-5-2)23-6-3/h10-13H,4-9H2,1-3H3
InChIKeyYMYUNMXCYLENST-UHFFFAOYSA-N
XLogP4.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.96
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

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate?
The IUPAC name of ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate (CID 46854280) is ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate is CCOC(=O)c1ccc(C2=C(OP(=O)(OCC)OCC)CCC2)cc1.
What is the InChIKey of ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate?
The InChIKey is YMYUNMXCYLENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O6P/c1-4-21-18(19)15-12-10-14(11-13-15)16-8-7-9-17(16)24-25(20,22-5-2)23-6-3/h10-13H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate?
ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate has a molecular weight of 368.37 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate is sourced from PubChem (CID 46854280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).