ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate

C17H13ClO4 — CID 102105830

IUPACethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO4/c1-2-22-17(21)12-8-4-3-7-11(12)15(19)16(20)13-9-5-6-10-14(13)18/h3-10H,2H2,1H3
InChIKeyKYIMMJZKRYDOCZ-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate

ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate (PubChem CID 102105830) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
PubChem CID102105830
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO4/c1-2-22-17(21)12-8-4-3-7-11(12)15(19)16(20)13-9-5-6-10-14(13)18/h3-10H,2H2,1H3
InChIKeyKYIMMJZKRYDOCZ-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
CID 89246806
CID 89246806
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate?
The IUPAC name of ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate (CID 102105830) is ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate.
What is the SMILES notation for ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate?
The canonical SMILES for ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate is CCOC(=O)c1ccccc1C(=O)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate?
The InChIKey is KYIMMJZKRYDOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-2-22-17(21)12-8-4-3-7-11(12)15(19)16(20)13-9-5-6-10-14(13)18/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate?
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate has a molecular weight of 316.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate is sourced from PubChem (CID 102105830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).