Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate

C21H16ClNO5 — CID 1483053

IUPACethyl 5-[(3-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)C1=C(OC(=O)C(=C1)NC(=O)C2=CC(=CC=C2)Cl)C3=CC=CC=C3
InChIInChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-9-6-10-15(22)11-14)21(26)28-18(16)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,23,24)
InChIKeyVFGKFMLJZQKLSA-UHFFFAOYSA-N
MW397.80 g/mol
LogP4.00
Rot. Bonds6

About Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate

Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate (PubChem CID 1483053) has the molecular formula C21H16ClNO5 and a molecular weight of 397.80 g/mol. Its IUPAC name is ethyl 5-[(3-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.

Molecular Properties

Compound NameEthyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate
PubChem CID1483053
Molecular FormulaC21H16ClNO5
Molecular Weight397.80 g/mol
Exact Mass397.07
IUPAC Nameethyl 5-[(3-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)C1=C(OC(=O)C(=C1)NC(=O)C2=CC(=CC=C2)Cl)C3=CC=CC=C3
InChIInChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-9-6-10-15(22)11-14)21(26)28-18(16)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,23,24)
InChIKeyVFGKFMLJZQKLSA-UHFFFAOYSA-N
XLogP4.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity693

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2,5-dioxo-5,6,7,8-tetrahydro-2H-chromen-3-yl)benzenecarboxamide
CID 1483049
N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-3-chlorobenzamide
CID 1483052
N-(6-chloro-2-oxo-2H-chromen-3-yl)-4-methylbenzamide
CID 747849
N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-chlorobenzenecarboxamide
CID 1473623
N-[6-(4-chlorophenyl)-4-methyl-2-oxo-2H-pyran-3-yl]-4-methylbenzenecarboxamide
CID 1484457
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
ethyl N-[(3-chlorophenyl)carbonyl]-3,3,3-trifluoro-2-[(4-fluorobenzyl)oxy]alaninate
CID 2802435
2-Chlorobenzyl 2-{[2-(benzoylamino)acetyl]amino}acetate
CID 2953495
methyl 3-(benzoylamino)-6-(2-{[(2,4-dichlorobenzyl)oxy]imino}ethyl)-2-oxo-2H-pyran-5-carboxylate
CID 5924592
4-methyl-N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 1484456
4-chloro-N-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)benzamide
CID 1473615
ethyl 3-[(4-chlorobenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1473617

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate?
The IUPAC name of Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate (CID 1483053) is ethyl 5-[(3-chlorobenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.
What is the SMILES notation for Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate?
The canonical SMILES for Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate is CCOC(=O)C1=C(OC(=O)C(=C1)NC(=O)C2=CC(=CC=C2)Cl)C3=CC=CC=C3.
What is the InChIKey of Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate?
The InChIKey is VFGKFMLJZQKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-2-27-20(25)16-12-17(23-19(24)14-9-6-10-15(22)11-14)21(26)28-18(16)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate?
Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate has a molecular weight of 397.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate is sourced from PubChem (CID 1483053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).