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

C22H19NO5 — CID 1483054

IUPACethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1-c1ccccc1
InChIInChI=1S/C22H19NO5/c1-3-27-21(25)17-13-18(23-20(24)16-11-9-14(2)10-12-16)22(26)28-19(17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyQTUICLYEVNXSIY-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.04
Rot. Bonds5

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

ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate (PubChem CID 1483054) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
PubChem CID1483054
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1-c1ccccc1
InChIInChI=1S/C22H19NO5/c1-3-27-21(25)17-13-18(23-20(24)16-11-9-14(2)10-12-16)22(26)28-19(17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyQTUICLYEVNXSIY-UHFFFAOYSA-N
XLogP4.04
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate (CID 1483054) is ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1-c1ccccc1.
What is the InChIKey of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
The InChIKey is QTUICLYEVNXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-27-21(25)17-13-18(23-20(24)16-11-9-14(2)10-12-16)22(26)28-19(17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate?
ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate is sourced from PubChem (CID 1483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).