ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate

C23H23NO5 — CID 44591822

IUPACethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(CNCc2ccc(-c3ccccc3)cc2)c(O)c1=O
InChIInChI=1S/C23H23NO5/c1-3-28-23(27)20-15(2)29-19(21(25)22(20)26)14-24-13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,24-25H,3,13-14H2,1-2H3
InChIKeyZAIPXKUDIXPSIL-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.79
Rot. Bonds7

About ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate (PubChem CID 44591822) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate
PubChem CID44591822
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(CNCc2ccc(-c3ccccc3)cc2)c(O)c1=O
InChIInChI=1S/C23H23NO5/c1-3-28-23(27)20-15(2)29-19(21(25)22(20)26)14-24-13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,24-25H,3,13-14H2,1-2H3
InChIKeyZAIPXKUDIXPSIL-UHFFFAOYSA-N
XLogP3.79
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
ethyl 2-ethyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134868020
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
CID 134867911
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
CID 101231625
ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
CID 10990596
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate (CID 44591822) is ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate is CCOC(=O)c1c(C)oc(CNCc2ccc(-c3ccccc3)cc2)c(O)c1=O.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate?
The InChIKey is ZAIPXKUDIXPSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-28-23(27)20-15(2)29-19(21(25)22(20)26)14-24-13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,24-25H,3,13-14H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-oxo-6-[[(4-phenylphenyl)methylamino]methyl]pyran-3-carboxylate is sourced from PubChem (CID 44591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).