ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate

C20H15ClO4 — CID 138984790

IUPACethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H15ClO4/c1-2-24-19(22)18-16(13-8-10-15(21)11-9-13)12-17(25-20(18)23)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyVODHSFYWQGISAX-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.80
Rot. Bonds4

About ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate (PubChem CID 138984790) has the molecular formula C20H15ClO4 and a molecular weight of 354.79 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
PubChem CID138984790
Molecular FormulaC20H15ClO4
Molecular Weight354.79 g/mol
Exact Mass354.07
IUPAC Nameethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H15ClO4/c1-2-24-19(22)18-16(13-8-10-15(21)11-9-13)12-17(25-20(18)23)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyVODHSFYWQGISAX-UHFFFAOYSA-N
XLogP4.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
CID 138984794
ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
CID 24751968
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
CID 134867911
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
ethyl 4-(4-chlorophenyl)-2-(cyclohexylamino)-6-phenylpyridine-3-carboxylate
CID 53359332
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate (CID 138984790) is ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)oc1=O.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The InChIKey is VODHSFYWQGISAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO4/c1-2-24-19(22)18-16(13-8-10-15(21)11-9-13)12-17(25-20(18)23)14-6-4-3-5-7-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate has a molecular weight of 354.79 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate is sourced from PubChem (CID 138984790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).