ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate

C21H16ClNO5 — CID 1473617

IUPACethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1
InChIInChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-8-10-15(22)11-9-14)21(26)28-18(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,23,24)
InChIKeyPIDUQWNQORYOIR-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.39
Rot. Bonds5

About ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate

ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate (PubChem CID 1473617) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
PubChem CID1473617
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Nameethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1
InChIInChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-8-10-15(22)11-9-14)21(26)28-18(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,23,24)
InChIKeyPIDUQWNQORYOIR-UHFFFAOYSA-N
XLogP4.39
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate (CID 1473617) is ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1.
What is the InChIKey of ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The InChIKey is PIDUQWNQORYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-8-10-15(22)11-9-14)21(26)28-18(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate has a molecular weight of 397.81 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate is sourced from PubChem (CID 1473617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).